ID: ALA1896117

Max Phase: Preclinical

Molecular Formula: C17H13Cl2N3O

Molecular Weight: 346.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(NC(=O)c2ccc(Cl)cc2Cl)n(-c2ccccc2)n1

Standard InChI:  InChI=1S/C17H13Cl2N3O/c1-11-9-16(22(21-11)13-5-3-2-4-6-13)20-17(23)14-8-7-12(18)10-15(14)19/h2-10H,1H3,(H,20,23)

Standard InChI Key:  AJPLAFYBSJYISV-UHFFFAOYSA-N

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

Properties

Molecular Weight: 346.22

Molecular Weight (Monoisotopic): 345.0436

AlogP: 4.74

#Rotatable Bonds: 3

Polar Surface Area: 46.92

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.69

CX Basic pKa: 2.28

CX LogP: 4.58

CX LogD: 4.58

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.74

Np Likeness Score: -2.45

References

1. PubChem BioAssay data set, 

2. Bagal SK, Omoto K, Blakemore DC, Bungay PJ, Bilsland JG, Clarke PJ, Corbett MS, Cronin CN, Cui JJ, Dias R, Flanagan NJ, Greasley SE, Grimley R, Johnson E, Fengas D, Kitching L, Kraus ML, McAlpine I, Nagata A, Waldron GJ, Warmus JS..  (2018)  Discovery of Allosteric, Potent, Subtype Selective, and Peripherally Restricted TrkA Kinase Inhibitors.,  62  (1): [PMID:29672039] [10.1021/acs.jmedchem.8b00280]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays