SID24790612

ID: ALA2003901

Chembl Id: CHEMBL2003901

PubChem CID: 9594988

Max Phase: Preclinical

Molecular Formula: C22H23N3O4S

Molecular Weight: 425.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(OC)c(/C=N/NC(=O)CSc2cc(C)nc3c(OC)cccc23)c1

Standard InChI:  InChI=1S/C22H23N3O4S/c1-14-10-20(17-6-5-7-19(29-4)22(17)24-14)30-13-21(26)25-23-12-15-11-16(27-2)8-9-18(15)28-3/h5-12H,13H2,1-4H3,(H,25,26)/b23-12+

Standard InChI Key:  GGCRKMQLXAUCJH-FSJBWODESA-N

Alternative Forms

1. Parent:

   

   ALA2003901

   N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-2-(8-methoxy-2-methylquinolin-4-yl)sulfanylacetamide

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: 425.51

Molecular Weight (Monoisotopic): 425.1409

AlogP: 3.81

#Rotatable Bonds: 8

Polar Surface Area: 82.04

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.74

CX Basic pKa: 3.36

CX LogP: 2.92

CX LogD: 2.92

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.34

Np Likeness Score: -1.62

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays