SID17387823

ID: ALA3213173

Chembl Id: CHEMBL3213173

PubChem CID: 6874771

Max Phase: Preclinical

Molecular Formula: C24H23N3O4S

Molecular Weight: 449.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2ccc(C)s2)c1

Standard InChI:  InChI=1S/C24H23N3O4S/c1-16-9-11-20(32-16)15-25-27-24(29)21(26-23(28)17-7-5-4-6-8-17)14-18-13-19(30-2)10-12-22(18)31-3/h4-15H,1-3H3,(H,26,28)(H,27,29)/b21-14-,25-15+

Standard InChI Key:  LBSAUOQDAXVOFA-JPCQLYNOSA-N

Alternative Forms

1. Parent:

   

   ALA3213173

   N-[2-(2,5-dimethoxyphenyl)-1-({2-[(5-methyl-2-thienyl)methylene]hydrazino}carbonyl)vinyl]benzamide

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: 449.53

Molecular Weight (Monoisotopic): 449.1409

AlogP: 3.99

#Rotatable Bonds: 8

Polar Surface Area: 89.02

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.67

CX Basic pKa: 0.63

CX LogP: 4.23

CX LogD: 4.23

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.31

Np Likeness Score: -1.69

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays