Details of the Drug

General Information of Drug (ID: DMHGIB1)

Drug Name

NSC-126445

Synonyms

CHEMBL376528; NSC-126445; BDBM50158382; ZINC118925239

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): 2

Molecular Weight (mw)

552.9

Logarithm of the Partition Coefficient (xlogp)

10

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C34H52N2O2S
IUPAC Name: N-[(E)-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]-4-methylbenzenesulfonamide
Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)N/N=C/2\\CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CCC3=C2)CC[C@@H]5[C@H](C)CCCC(C)C)C)C
InChI: InChI=1S/C34H52N2O2S/c1-23(2)8-7-9-25(4)30-16-17-31-29-15-12-26-22-27(18-20-33(26,5)32(29)19-21-34(30,31)6)35-36-39(37,38)28-13-10-24(3)11-14-28/h10-11,13-14,22-23,25,29-32,36H,7-9,12,15-21H2,1-6H3/b35-27+/t25-,29+,30-,31+,32+,33+,34-/m1/s1
InChIKey: PDENTDVQTUHVQO-YEDBHZBASA-N

Cross-matching ID

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.