ID: ALA4291263

Max Phase: Preclinical

Molecular Formula: C34H28F2N6O3

Molecular Weight: 606.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1nc2c(Oc3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3F)c(-c3ccc(N(C)C)cc3)cnc2[nH]1

Standard InChI:  InChI=1S/C34H28F2N6O3/c1-4-29-39-30-31(26(19-37-32(30)40-29)20-7-12-23(13-8-20)41(2)3)45-28-16-11-22(18-27(28)36)38-33(43)25-6-5-17-42(34(25)44)24-14-9-21(35)10-15-24/h5-19H,4H2,1-3H3,(H,38,43)(H,37,39,40)

Standard InChI Key:  RPFWIRNOLBQZBH-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: 606.63

Molecular Weight (Monoisotopic): 606.2191

AlogP: 6.73

#Rotatable Bonds: 8

Polar Surface Area: 105.14

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.03

CX Basic pKa: 4.48

CX LogP: 5.72

CX LogD: 5.72

Aromatic Rings: 6

Heavy Atoms: 45

QED Weighted: 0.20

Np Likeness Score: -1.57

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