ID: ALA3781473

Max Phase: Preclinical

Molecular Formula: C39H38N6O3

Molecular Weight: 638.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(NC(=O)Cc4ccccc4)c3)c3ccccc23)cc1

Standard InChI:  InChI=1S/C39H38N6O3/c1-26-14-16-29(17-15-26)45-36(24-34(44-45)39(2,3)4)43-38(47)41-32-18-19-33(31-13-9-8-12-30(31)32)48-25-28-20-21-40-35(22-28)42-37(46)23-27-10-6-5-7-11-27/h5-22,24H,23,25H2,1-4H3,(H,40,42,46)(H2,41,43,47)

Standard InChI Key:  BDGXAHBOBRAVIN-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: 638.77

Molecular Weight (Monoisotopic): 638.3005

AlogP: 8.43

#Rotatable Bonds: 9

Polar Surface Area: 110.17

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.24

CX Basic pKa: 3.93

CX LogP: 8.74

CX LogD: 8.74

Aromatic Rings: 6

Heavy Atoms: 48

QED Weighted: 0.15

Np Likeness Score: -1.46

References

1. Onions ST, Ito K, Charron CE, Brown RJ, Colucci M, Frickel F, Hardy G, Joly K, King-Underwood J, Kizawa Y, Knowles I, Murray PJ, Novak A, Rani A, Rapeport G, Smith A, Strong P, Taddei DM, Williams JG..  (2016)  Discovery of Narrow Spectrum Kinase Inhibitors: New Therapeutic Agents for the Treatment of COPD and Steroid-Resistant Asthma.,  59  (5): [PMID:26800309] [10.1021/acs.jmedchem.5b01029]

Source

Source(1):

• Scientific Literature