N-(2-chloro-4-(2-morpholinoethoxy)phenyl)-7-(4H-1,2,4-triazol-3-yl)benzo[c][2,6]naphthyridin-5-amine

ID: ALA1915448

Chembl Id: CHEMBL1915448

PubChem CID: 44187007

Max Phase: Preclinical

Molecular Formula: C26H24ClN7O2

Molecular Weight: 501.98

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1cc(OCCN2CCOCC2)ccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12

Standard InChI:  InChI=1S/C26H24ClN7O2/c27-22-14-17(36-13-10-34-8-11-35-12-9-34)4-5-23(22)31-26-19-6-7-28-15-21(19)18-2-1-3-20(24(18)32-26)25-29-16-30-33-25/h1-7,14-16H,8-13H2,(H,31,32)(H,29,30,33)

Standard InChI Key:  SHYCQJRIHDQKDV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1915448

   N-[2-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine

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: 501.98

Molecular Weight (Monoisotopic): 501.1680

AlogP: 4.68

#Rotatable Bonds: 7

Polar Surface Area: 101.08

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.61

CX Basic pKa: 6.56

CX LogP: 3.13

CX LogD: 3.03

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.31

Np Likeness Score: -1.58

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