ID: ALA3414934

Max Phase: Preclinical

Molecular Formula: C23H18FN5O4

Molecular Weight: 447.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(-c2cc(F)c3nnc([C@@H](C)c4ccc5ncc(OCC(=O)O)cc5c4)n3c2)on1

Standard InChI:  InChI=1S/C23H18FN5O4/c1-12-5-20(33-28-12)16-8-18(24)23-27-26-22(29(23)10-16)13(2)14-3-4-19-15(6-14)7-17(9-25-19)32-11-21(30)31/h3-10,13H,11H2,1-2H3,(H,30,31)/t13-/m0/s1

Standard InChI Key:  FUOQAXHDFJIJOF-ZDUSSCGKSA-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: 447.43

Molecular Weight (Monoisotopic): 447.1343

AlogP: 4.00

#Rotatable Bonds: 6

Polar Surface Area: 115.64

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.39

CX Basic pKa: 4.02

CX LogP: 0.93

CX LogD: -1.40

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.42

Np Likeness Score: -1.56

References

1. Peterson EA, Teffera Y, Albrecht BK, Bauer D, Bellon SF, Boezio A, Boezio C, Broome MA, Choquette D, Copeland KW, Dussault I, Lewis R, Lin MH, Lohman J, Liu J, Potashman M, Rex K, Shimanovich R, Whittington DA, Vaida KR, Harmange JC..  (2015)  Discovery of potent and selective 8-fluorotriazolopyridine c-Met inhibitors.,  58  (5): [PMID:25699405] [10.1021/jm501913a]

Source

Source(1):

• Scientific Literature