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

ID: ALA1915648

Chembl Id: CHEMBL1915648

PubChem CID: 57395624

Max Phase: Preclinical

Molecular Formula: C23H21ClN4O

Molecular Weight: 404.90

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H21ClN4O/c1-14(2)12-26-23(29)17-7-5-6-15-18-13-25-11-10-16(18)22(28-21(15)17)27-20-9-4-3-8-19(20)24/h3-11,13-14H,12H2,1-2H3,(H,26,29)(H,27,28)

Standard InChI Key:  XLHVTKIMNYRMGW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1915648

   5-(2-chloroanilino)-N-(2-methylpropyl)benzo[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: 404.90

Molecular Weight (Monoisotopic): 404.1404

AlogP: 5.57

#Rotatable Bonds: 5

Polar Surface Area: 66.91

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.88

CX LogP: 4.86

CX LogD: 4.86

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.43

Np Likeness Score: -1.26

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