DrugCentral 2023 🐕
2022 Update-Veterinary Drugs & Uses
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Structure 🔎
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L1000
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DrugCentral 2023 🐕
2022 Update-Veterinary Drugs & Uses
Search
Structure 🔎
Similarity 🔎
Smart API
Redial
About
Download
L1000
FAQ
Scroll
Substructure SMILES Example:
n1cnccc1
raltitrexed 🐶
Veterinary Use |
Indications/Contra
| FAERs-F
| FAERs-M
| Orange Bk
| BioActivity |
Stem definition
Drug id
CAS RN
antineoplastics; thymidylate synthetase inhibitors
2353
112887-68-0
Description:
Molecule
Description
Molfile
Inchi
Smiles
Synonyms:
raltitrexed
tomudex
D-1694
ICI-D1694
ZD-1694
Molecular weight: 458.49
Formula: C21H22N4O6S
CLOGP: 1.25
LIPINSKI: 0
HAC: 10
HDO: 4
TPSA: 148.40
ALOGS: -4.40
ROTB: 9
Drug dosage:
None
ADMET properties:
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Property
Value
Reference
Vd (Volume of distribution)
6.57 L/kg
Lombardo F, Berellini G, Obach RS
EoM (Fraction excreted unchanged in urine)
50 %
Benet LZ, Broccatelli F, Oprea TI
BDDCS (Biopharmaceutical Drug Disposition Classification System)
3
Benet LZ, Broccatelli F, Oprea TI
BA (Bioavailability)
15 %
Kim MT, Sedykh A, Chakravarti SK, Saiakhov RD, Zhu H
t_half (Half-life)
140 hours
Lombardo F, Berellini G, Obach RS
CL (Clearance)
0.90 mL/min/kg
Lombardo F, Berellini G, Obach RS
fu (Fraction unbound in plasma)
0.05 %
Lombardo F, Berellini G, Obach RS
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Approvals:
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Date
Agency
Company
Orphan
Jan. 1, 1996
YEAR INTRODUCED
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FDA Adverse Event Reporting System (Female)
None
FDA Adverse Event Reporting System (Male)
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MedDRA adverse event term
Likelihood ratio
Likelihood ratio threshold
Patients taking drug having adverse event
Patients taking drug not having adverse event
Patients not taking drug having adverse event
Patients not taking drug not having adverse event
Myelosuppression
91.69
45.20
27
598
19238
34937068
Bone marrow failure
68.80
45.20
24
601
29229
34927077
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FDA Adverse Event Reporting System (Geriatric)
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MedDRA adverse event term
Likelihood ratio
Likelihood ratio threshold
Patients taking drug having adverse event
Patients taking drug not having adverse event
Patients not taking drug having adverse event
Patients not taking drug not having adverse event
Myelosuppression
146.85
44.88
42
916
40254
79703176
Bone marrow failure
87.74
44.88
30
928
51077
79692353
Disease progression
58.86
44.88
33
925
184329
79559101
Neurotoxicity
55.38
44.88
19
939
32499
79710931
Diarrhoea
49.01
44.88
56
902
880433
78862997
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FDA Adverse Event Reporting System (Pediatric)
None
Pharmacologic Action:
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Source
Code
Description
ATC
L01BA03
ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
ANTINEOPLASTIC AGENTS
ANTIMETABOLITES
Folic acid analogues
MeSH PA
D000963
Antimetabolites
MeSH PA
D000964
Antimetabolites, Antineoplastic
MeSH PA
D000970
Antineoplastic Agents
MeSH PA
D004791
Enzyme Inhibitors
MeSH PA
D005493
Folic Acid Antagonists
MeSH PA
D009676
Noxae
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Drug Use
| Suggest Off label Use Form|
|View source of the data|
None
🐶 Veterinary Drug Use
None
🐶 Veterinary products
None
Acid dissociation constants calculated using MoKa v3.0.0
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Dissociation level
Dissociation constant
Type (acidic/basic)
pKa1
4.16
acidic
pKa2
5.61
acidic
pKa3
9.02
acidic
pKa4
12.86
acidic
pKa5
3.53
Basic
pKa6
2.67
Basic
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Orange Book patent data (new drug applications)
None
Orange Book exclusivity data (new drug applications)
None
Bioactivity Summary:
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Target
Class
Pharos
UniProt
Action
Type
Activity value
(-log[M])
Mechanism
action
Bioact source
MoA source
Thymidylate synthase
Enzyme
P04818
TYSY_HUMAN
IC50
6.59
CHEMBL
Dihydrofolate reductase
Enzyme
P00374
DYR_HUMAN
IC50
4.68
WOMBAT-PK
Folate receptor beta
Membrane receptor
P14207
FOLR2_HUMAN
IC50
7.66
CHEMBL
Proton-coupled folate transporter
Transporter
Q96NT5
PCFT_HUMAN
IC50
7
CHEMBL
Folate transporter 1
Transporter
P41440
S19A1_HUMAN
IC50
8.20
CHEMBL
Folate receptor alpha
Membrane receptor
P15328
FOLR1_HUMAN
IC50
7.82
CHEMBL
Bifunctional dihydrofolate reductase-thymidylate synthase
Enzyme
DRTS_TOXGO
IC50
6.32
CHEMBL
Dihydrofolate reductase
Enzyme
DYR_ECOLI
IC50
4.64
CHEMBL
Thymidylate synthase
Enzyme
TYSY_ECOLI
IC50
5.24
WOMBAT-PK
Thymidylate synthase
Enzyme
TYSY_MOUSE
Ki
6.38
CHEMBL
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External reference:
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ID
Source
D16
PDB_CHEM_ID
005929
NDDF
135400182
PUBCHEM_CID
196239
RXNORM
326914003
SNOMEDCT_US
395857008
SNOMEDCT_US
7319
INN_ID
7403
IUPHAR_LIGAND_ID
C0677667
UMLSCUI
C068874
MESH_SUPPLEMENTAL_RECORD_UI
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Pharmaceutical products:
None
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Structure 🔎
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raltitrexed