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

ID: ALA1914471

Chembl Id: CHEMBL1914471

PubChem CID: 57396291

Max Phase: Preclinical

Molecular Formula: C20H14F2N4O

Molecular Weight: 364.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC(=O)c1cccc2c1nc(Nc1c(F)cccc1F)c1ccncc12

Standard InChI:  InChI=1S/C20H14F2N4O/c1-23-20(27)13-5-2-4-11-14-10-24-9-8-12(14)19(25-17(11)13)26-18-15(21)6-3-7-16(18)22/h2-10H,1H3,(H,23,27)(H,25,26)

Standard InChI Key:  AKOHJQLWPFONMJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1914471

   5-(2,6-difluoroanilino)-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: 364.36

Molecular Weight (Monoisotopic): 364.1136

AlogP: 4.16

#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: 12.31

CX Basic pKa: 3.88

CX LogP: 3.30

CX LogD: 3.30

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.54

Np Likeness Score: -1.18

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