ID: ALA278472

Max Phase: Preclinical

Molecular Formula: C24H31N5O4

Molecular Weight: 453.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(OC)cc(-c2cc3cnc(NCCCO)cc3nc2NC(=O)NC(C)(C)C)c1

Standard InChI:  InChI=1S/C24H31N5O4/c1-24(2,3)29-23(31)28-22-19(15-9-17(32-4)12-18(10-15)33-5)11-16-14-26-21(13-20(16)27-22)25-7-6-8-30/h9-14,30H,6-8H2,1-5H3,(H,25,26)(H2,27,28,29,31)

Standard InChI Key:  JAYZLGOACZERIJ-UHFFFAOYSA-N

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

Properties

Molecular Weight: 453.54

Molecular Weight (Monoisotopic): 453.2376

AlogP: 4.03

#Rotatable Bonds: 8

Polar Surface Area: 117.63

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.59

CX Basic pKa: 5.63

CX LogP: 2.46

CX LogD: 2.45

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.38

Np Likeness Score: -0.73

References

1. Thompson AM, Delaney AM, Hamby JM, Schroeder MC, Spoon TA, Crean SM, Showalter HD, Denny WA..  (2005)  Synthesis and structure-activity relationships of soluble 7-substituted 3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-amines and related ureas as dual inhibitors of the fibroblast growth factor receptor-1 and vascular endothelial growth factor receptor-2 tyrosine kinases.,  48  (14): [PMID:16000000] [10.1021/jm0500931]

Source

Source(1):

• Scientific Literature