ID: ALA4280621

Max Phase: Preclinical

Molecular Formula: C30H21F2N5O4

Molecular Weight: 553.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1nc2c(Oc3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3F)c(-c3ccoc3)cnc2[nH]1

Standard InChI:  InChI=1S/C30H21F2N5O4/c1-2-25-35-26-27(22(15-33-28(26)36-25)17-11-13-40-16-17)41-24-10-7-19(14-23(24)32)34-29(38)21-4-3-12-37(30(21)39)20-8-5-18(31)6-9-20/h3-16H,2H2,1H3,(H,34,38)(H,33,35,36)

Standard InChI Key:  MIHMNABBTHGCER-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: 553.53

Molecular Weight (Monoisotopic): 553.1562

AlogP: 6.25

#Rotatable Bonds: 7

Polar Surface Area: 115.04

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.75

CX Basic pKa: 2.73

CX LogP: 4.75

CX LogD: 4.75

Aromatic Rings: 6

Heavy Atoms: 41

QED Weighted: 0.24

Np Likeness Score: -1.42

References

1. Baladi T, Aziz J, Dufour F, Abet V, Stoven V, Radvanyi F, Poyer F, Wu TD, Guerquin-Kern JL, Bernard-Pierrot I, Garrido SM, Piguel S..  (2018)  Design, synthesis, biological evaluation and cellular imaging of imidazo[4,5-b]pyridine derivatives as potent and selective TAM inhibitors.,  26  (20): [PMID:30309671] [10.1016/j.bmc.2018.09.031]

Source

Source(1):

• Scientific Literature