5-(2-chlorophenylamino)-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide

ID: ALA1915644

Chembl Id: CHEMBL1915644

PubChem CID: 57392126

Max Phase: Preclinical

Molecular Formula: C20H15ClN4O

Molecular Weight: 362.82

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC(=O)c1cccc2c1nc(Nc1ccccc1Cl)c1ccncc12

Standard InChI:  InChI=1S/C20H15ClN4O/c1-22-20(26)14-6-4-5-12-15-11-23-10-9-13(15)19(25-18(12)14)24-17-8-3-2-7-16(17)21/h2-11H,1H3,(H,22,26)(H,24,25)

Standard InChI Key:  IXLHWDDKCRTAAT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1915644

   5-(2-chloroanilino)-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide

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: 362.82

Molecular Weight (Monoisotopic): 362.0934

AlogP: 4.54

#Rotatable Bonds: 3

Polar Surface Area: 66.91

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.88

CX LogP: 3.62

CX LogD: 3.62

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.52

Np Likeness Score: -1.35

References

1. Pierre F, Stefan E, Nédellec AS, Chevrel MC, Regan CF, Siddiqui-Jain A, Macalino D, Streiner N, Drygin D, Haddach M, O'Brien SE, Anderes K, Ryckman DM..  (2011)  7-(4H-1,2,4-Triazol-3-yl)benzo[c][2,6]naphthyridines: a novel class of Pim kinase inhibitors with potent cell antiproliferative activity.,  21  (22): [PMID:21982499] [10.1016/j.bmcl.2011.09.059]

Source

Source(1):

• Scientific Literature