Details of the Drug

General Information of Drug (ID: DM4RPBJ)

Drug Name
NSC-26699
Synonyms
NSC26699; NSC-26699; CHEMBL221721; 7147-36-6; benzenesulfonic acid, 2-[(4-aminobenzoyl)amino]-5-(6-methyl-2-benzothiazolyl)-; 2-((4-aminobenzoyl)amino)-5-(6-methyl-1,3-benzothiazol-2-yl)benzenesulfonic acid; 2-[(4-aminobenzoyl)amino]-5-(6-methyl-1,3-benzothiazol-2-yl)benzenesulfonic acid; AC1Q6X1J; NCIStruc2_000974; NCIStruc1_001055; AC1L5L01; SCHEMBL14286195; CTK5D4244; DTXSID30282594; NCI26699; ZINC1634079; CCG-37345; NCGC00013335; BDBM50158385; AKOS030586545; NCGC00013335-02; NCGC00096452-01; NCI60_002153
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) 439.5
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C21H17N3O4S2
IUPAC Name
2-[(4-aminobenzoyl)amino]-5-(6-methyl-1,3-benzothiazol-2-yl)benzenesulfonic acid
Canonical SMILES
CC1=CC2=C(C=C1)N=C(S2)C3=CC(=C(C=C3)NC(=O)C4=CC=C(C=C4)N)S(=O)(=O)O
InChI
InChI=1S/C21H17N3O4S2/c1-12-2-8-16-18(10-12)29-21(24-16)14-5-9-17(19(11-14)30(26,27)28)23-20(25)13-3-6-15(22)7-4-13/h2-11H,22H2,1H3,(H,23,25)(H,26,27,28)
InChIKey
OINIYAOVPXPWNV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
231116
CAS Number
7147-36-6
TTD ID
D0A2JV

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Phosphoribosylaminoimidazolecarboxamide formyltransferase (ATIC) TT9NVXQ PUR9_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Virtual screening of human 5-aminoimidazole-4-carboxamide ribonucleotide transformylase against the NCI diversity set by use of AutoDock to identif... J Med Chem. 2004 Dec 30;47(27):6681-90.