ID: ALA4278642

Max Phase: Preclinical

Molecular Formula: C30H31N5O4

Molecular Weight: 525.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4ccc(N5CCN(CCO)CC5)cc4)c3)ccc12

Standard InChI:  InChI=1S/C30H31N5O4/c1-31-30(38)27-4-2-3-22-19-24(9-10-26(22)27)39-25-11-12-32-28(20-25)33-29(37)21-5-7-23(8-6-21)35-15-13-34(14-16-35)17-18-36/h2-12,19-20,36H,13-18H2,1H3,(H,31,38)(H,32,33,37)

Standard InChI Key:  AISWQGLURAAAKE-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: 525.61

Molecular Weight (Monoisotopic): 525.2376

AlogP: 3.75

#Rotatable Bonds: 8

Polar Surface Area: 107.03

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.57

CX LogP: 3.27

CX LogD: 2.88

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.32

Np Likeness Score: -1.25

References

1. Wei M, Peng X, Xing L, Dai Y, Huang R, Geng M, Zhang A, Ai J, Song Z..  (2018)  Design, synthesis and biological evaluation of a series of novel 2-benzamide-4-(6-oxy-N-methyl-1-naphthamide)-pyridine derivatives as potent fibroblast growth factor receptor (FGFR) inhibitors.,  154  [PMID:29775937] [10.1016/j.ejmech.2018.05.005]

2. Liang Q, Wang J, Zhao L, Hou J, Hu Y, Shi J..  (2021)  Recent advances of dual FGFR inhibitors as a novel therapy for cancer.,  214  [PMID:33556787] [10.1016/j.ejmech.2021.113205]

Source

Source(1):

• Scientific Literature