ID: ALA3780488

Max Phase: Preclinical

Molecular Formula: C34H36N6O3

Molecular Weight: 576.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)Nc1cnccc1CCOc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(C)cc2)c2ccccc12

Standard InChI:  InChI=1S/C34H36N6O3/c1-22-10-12-25(13-11-22)40-32(20-31(39-40)34(3,4)5)38-33(42)37-28-14-15-30(27-9-7-6-8-26(27)28)43-19-17-24-16-18-35-21-29(24)36-23(2)41/h6-16,18,20-21H,17,19H2,1-5H3,(H,36,41)(H2,37,38,42)

Standard InChI Key:  IEIWIPIQYLVOCL-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: 576.70

Molecular Weight (Monoisotopic): 576.2849

AlogP: 7.25

#Rotatable Bonds: 8

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: 11.32

CX Basic pKa: 4.88

CX LogP: 6.60

CX LogD: 6.60

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.18

Np Likeness Score: -1.41

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