Details of the Drug

General Information of Drug (ID: DM503DN)

Drug Name
1954U89
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Preclinical [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 283.37
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C16H21N5
IUPAC Name
8-methyl-7-pentan-3-ylpyrrolo[3,2-f]quinazoline-1,3-diamine
Canonical SMILES
CCC(CC)N1C(=CC2=C1C=CC3=C2C(=NC(=N3)N)N)C
InChI
InChI=1S/C16H21N5/c1-4-10(5-2)21-9(3)8-11-13(21)7-6-12-14(11)15(17)20-16(18)19-12/h6-8,10H,4-5H2,1-3H3,(H4,17,18,19,20)
InChIKey
YBHNZQJIFKDDHM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
177894
ChEBI ID
CHEMBL170758
CAS Number
150057-49-1
TTD ID
D05HCO
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dihydrofolate reductase (DHFR) TTYZVDJ DYR_HUMAN Modulator [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 The pharmacokinetics of 1954U89, 1,3-diamino-7-(1-ethylpropyl)-8-methyl-7H-pyrrolo-(3,2-f)quinazoline, in dogs and rats after intravenous and oral administration. Biopharm Drug Dispos. 1997 Jul;18(5):433-42.