SID505015

ID: ALA2003841

Chembl Id: CHEMBL2003841

PubChem CID: 9555904

Max Phase: Preclinical

Molecular Formula: C24H19N5O3S

Molecular Weight: 457.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)N/N=C/c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C24H19N5O3S/c30-21(28-25-15-17-11-13-20(14-12-17)29(31)32)16-33-24-26-22(18-7-3-1-4-8-18)23(27-24)19-9-5-2-6-10-19/h1-15H,16H2,(H,26,27)(H,28,30)/b25-15+

Standard InChI Key:  MPOFVEKUUXMBJY-MFKUBSTISA-N

Alternative Forms

1. Parent:

   

   ALA2003841

   2-((4,5-Diphenyl-1H-imidazol-2-yl)thio)-N'-(4-(hydroxy(oxido)amino)benzylidene)acetohydrazide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 457.52

Molecular Weight (Monoisotopic): 457.1209

AlogP: 4.89

#Rotatable Bonds: 8

Polar Surface Area: 113.28

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.85

CX Basic pKa: 3.96

CX LogP: 5.21

CX LogD: 5.21

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.17

Np Likeness Score: -1.88

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays