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

ID: ALA1915651

Chembl Id: CHEMBL1915651

PubChem CID: 57393894

Max Phase: Preclinical

Molecular Formula: C19H12F2N4O

Molecular Weight: 350.33

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H12F2N4O/c20-14-5-2-6-15(21)17(14)25-19-11-7-8-23-9-13(11)10-3-1-4-12(18(22)26)16(10)24-19/h1-9H,(H2,22,26)(H,24,25)

Standard InChI Key:  WHSNSKLEZGKYLB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1915651

   5-(2,6-Difluoroanilino)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: 350.33

Molecular Weight (Monoisotopic): 350.0979

AlogP: 3.90

#Rotatable Bonds: 3

Polar Surface Area: 80.90

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.31

CX Basic pKa: 3.89

CX LogP: 3.07

CX LogD: 3.07

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.55

Np Likeness Score: -1.00

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