ID: ALA4285573

Max Phase: Preclinical

Molecular Formula: C33H25F2N5O4

Molecular Weight: 593.59

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C33H25F2N5O4/c1-18(2)30-38-28-29(25(17-36-31(28)39-30)19-5-12-23(41)13-6-19)44-27-14-9-21(16-26(27)35)37-32(42)24-4-3-15-40(33(24)43)22-10-7-20(34)8-11-22/h3-18,41H,1-2H3,(H,37,42)(H,36,38,39)

Standard InChI Key:  GXKAEDOTWFZMIC-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: 593.59

Molecular Weight (Monoisotopic): 593.1875

AlogP: 6.93

#Rotatable Bonds: 7

Polar Surface Area: 122.13

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.64

CX Basic pKa: 2.62

CX LogP: 5.85

CX LogD: 5.85

Aromatic Rings: 6

Heavy Atoms: 44

QED Weighted: 0.18

Np Likeness Score: -1.24

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