SID47201024

ID: ALA1532068

Chembl Id: CHEMBL1532068

PubChem CID: 3136122

Max Phase: Preclinical

Molecular Formula: C19H16Cl2N2O2

Molecular Weight: 375.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(=O)NC(c1ccc(Cl)cc1Cl)c1ccc2cccnc2c1O

Standard InChI:  InChI=1S/C19H16Cl2N2O2/c1-2-16(24)23-18(13-8-6-12(20)10-15(13)21)14-7-5-11-4-3-9-22-17(11)19(14)25/h3-10,18,25H,2H2,1H3,(H,23,24)

Standard InChI Key:  JMTVJWPQYBJTGF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1532068

   N-[(2,4-Dichloro-phenyl)-(8-hydroxy-quinolin-7-yl)-methyl]-propionamide

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: 375.26

Molecular Weight (Monoisotopic): 374.0589

AlogP: 4.86

#Rotatable Bonds: 4

Polar Surface Area: 62.22

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.53

CX Basic pKa: 4.45

CX LogP: 4.46

CX LogD: 4.43

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.68

Np Likeness Score: -1.23

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays