ID: ALA4279522

Max Phase: Preclinical

Molecular Formula: C35H30F2N6O3

Molecular Weight: 620.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)c1nc2c(Oc3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3F)c(-c3ccc(N(C)C)cc3)cnc2[nH]1

Standard InChI:  InChI=1S/C35H30F2N6O3/c1-20(2)32-40-30-31(27(19-38-33(30)41-32)21-7-12-24(13-8-21)42(3)4)46-29-16-11-23(18-28(29)37)39-34(44)26-6-5-17-43(35(26)45)25-14-9-22(36)10-15-25/h5-20H,1-4H3,(H,39,44)(H,38,40,41)

Standard InChI Key:  OCLRISHYEZJABI-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: 620.66

Molecular Weight (Monoisotopic): 620.2347

AlogP: 7.29

#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: 10.91

CX Basic pKa: 4.48

CX LogP: 6.26

CX LogD: 6.26

Aromatic Rings: 6

Heavy Atoms: 46

QED Weighted: 0.19

Np Likeness Score: -1.49

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