Details of the Drug

General Information of Drug (ID: DMW4L3K)

Drug Name
ICI-198583
Synonyms 112887-62-4; CB-3819
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 476.5
Logarithm of the Partition Coefficient (xlogp) 1.2
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C25H24N4O6
IUPAC Name
(2S)-2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid
Canonical SMILES
CC1=NC2=C(C=C(C=C2)CN(CC#C)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)N1
InChI
InChI=1S/C25H24N4O6/c1-3-12-29(14-16-4-9-20-19(13-16)24(33)27-15(2)26-20)18-7-5-17(6-8-18)23(32)28-21(25(34)35)10-11-22(30)31/h1,4-9,13,21H,10-12,14H2,2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t21-/m0/s1
InChIKey
PMTUUSDTAKQWQJ-NRFANRHFSA-N
Cross-matching ID
PubChem CID
135400203
CAS Number
112887-62-4
TTD ID
D0Q0EB

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Thymidylate synthase (TYMS) TT5FOMZ TYSY_HUMAN Modulator [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 The biochemical pharmacology of the thymidylate synthase inhibitor, 2-desamino-2-methyl-N10-propargyl-5,8-dideazafolic acid (ICI 198583). Biochem Pharmacol. 1991 Oct 24;42(10):1885-95.