ID: ALA4290862

Max Phase: Preclinical

Molecular Formula: C32H24F2N6O3

Molecular Weight: 578.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)c1nc2c(Oc3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3F)c(-c3cccnc3)cnc2[nH]1

Standard InChI:  InChI=1S/C32H24F2N6O3/c1-18(2)29-38-27-28(24(17-36-30(27)39-29)19-5-3-13-35-16-19)43-26-12-9-21(15-25(26)34)37-31(41)23-6-4-14-40(32(23)42)22-10-7-20(33)8-11-22/h3-18H,1-2H3,(H,37,41)(H,36,38,39)

Standard InChI Key:  DGLKKPGQHGBOPU-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: 578.58

Molecular Weight (Monoisotopic): 578.1878

AlogP: 6.62

#Rotatable Bonds: 7

Polar Surface Area: 114.79

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.69

CX Basic pKa: 4.50

CX LogP: 4.94

CX LogD: 4.94

Aromatic Rings: 6

Heavy Atoms: 43

QED Weighted: 0.22

Np Likeness Score: -1.53

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