ID: ALA4854403

Max Phase: Preclinical

Molecular Formula: C43H44N6O4

Molecular Weight: 708.86

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(Cn2cnc3c(Nc4ccc(C(=O)N5CCOCC5)cc4)nc(-c4cccc(NC(=O)c5ccc(C(C)(C)C)cc5)c4C)cc32)cc1

Standard InChI:  InChI=1S/C43H44N6O4/c1-28-35(7-6-8-36(28)47-41(50)30-11-15-32(16-12-30)43(2,3)4)37-25-38-39(44-27-49(38)26-29-9-19-34(52-5)20-10-29)40(46-37)45-33-17-13-31(14-18-33)42(51)48-21-23-53-24-22-48/h6-20,25,27H,21-24,26H2,1-5H3,(H,45,46)(H,47,50)

Standard InChI Key:  NULBNJZTCGRLNI-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 708.86

Molecular Weight (Monoisotopic): 708.3424

AlogP: 8.23

#Rotatable Bonds: 9

Polar Surface Area: 110.61

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 4.55

CX LogP: 8.13

CX LogD: 8.13

Aromatic Rings: 6

Heavy Atoms: 53

QED Weighted: 0.16

Np Likeness Score: -1.44

References

1. Krajčovičová S, Jorda R, Vanda D, Soural M, Kryštof V..  (2021)  1,4,6-Trisubstituted imidazo[4,5-c]pyridines as inhibitors of Bruton's tyrosine kinase.,  211  [PMID:33340912] [10.1016/j.ejmech.2020.113094]

Source

Source(1):

• Scientific Literature