Details of the Drug

General Information of Drug (ID: DMCEM0L)

Drug Name
AG-331
Synonyms Metesind glucuronate
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Discontinued in Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 436.5
Logarithm of the Partition Coefficient (xlogp) 2.2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C23H24N4O3S
IUPAC Name
6-N-methyl-6-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]benzo[cd]indole-2,6-diamine
Canonical SMILES
CN(CC1=CC=C(C=C1)S(=O)(=O)N2CCOCC2)C3=C4C=CC=C5C4=C(C=C3)N=C5N
InChI
InChI=1S/C23H24N4O3S/c1-26(21-10-9-20-22-18(21)3-2-4-19(22)23(24)25-20)15-16-5-7-17(8-6-16)31(28,29)27-11-13-30-14-12-27/h2-10H,11-15H2,1H3,(H2,24,25)
InChIKey
CVEGTZWWWRJCFK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3047716
ChEBI ID
CHEMBL9440
CAS Number
138384-68-6
TTD ID
D0C4YA
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Candida Thymidylate synthase (Candi TMP1) TTU6BFZ TYSY_CANAL Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800003304)
2 Phase I trial of the thymidylate synthase inhibitor AG331 as a 5-day continuous infusion. Clin Cancer Res. 1996 Oct;2(10):1685-92.