ID: ALA3781528

Max Phase: Preclinical

Molecular Formula: C32H33N5O2

Molecular Weight: 519.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCc3ccccn3)c3ccccc23)cc1

Standard InChI:  InChI=1S/C32H33N5O2/c1-22-12-14-24(15-13-22)37-30(21-29(36-37)32(2,3)4)35-31(38)34-27-16-17-28(26-11-6-5-10-25(26)27)39-20-18-23-9-7-8-19-33-23/h5-17,19,21H,18,20H2,1-4H3,(H2,34,35,38)

Standard InChI Key:  BYSUPEAEGZRXIT-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: 519.65

Molecular Weight (Monoisotopic): 519.2634

AlogP: 7.29

#Rotatable Bonds: 7

Polar Surface Area: 81.07

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.32

CX Basic pKa: 5.26

CX LogP: 7.40

CX LogD: 7.39

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.24

Np Likeness Score: -1.71

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