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

ID: ALA1915647

Chembl Id: CHEMBL1915647

PubChem CID: 57393893

Max Phase: Preclinical

Molecular Formula: C22H19ClN4O

Molecular Weight: 390.87

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H19ClN4O/c1-13(2)25-22(28)16-7-5-6-14-17-12-24-11-10-15(17)21(27-20(14)16)26-19-9-4-3-8-18(19)23/h3-13H,1-2H3,(H,25,28)(H,26,27)

Standard InChI Key:  QBGYLZQNONTKJL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1915647

   5-(2-chloroanilino)-N-propan-2-ylbenzo[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: 390.87

Molecular Weight (Monoisotopic): 390.1247

AlogP: 5.32

#Rotatable Bonds: 4

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: 3.87

CX LogP: 4.39

CX LogD: 4.39

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.46

Np Likeness Score: -1.38

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