ID: ALA3780519

Max Phase: Preclinical

Molecular Formula: C38H36N6O3

Molecular Weight: 624.75

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(NC(=O)c4ccccc4)c3)c3ccccc23)cc1

Standard InChI:  InChI=1S/C38H36N6O3/c1-25-14-16-28(17-15-25)44-35(23-33(43-44)38(2,3)4)42-37(46)40-31-18-19-32(30-13-9-8-12-29(30)31)47-24-26-20-21-39-34(22-26)41-36(45)27-10-6-5-7-11-27/h5-23H,24H2,1-4H3,(H,39,41,45)(H2,40,42,46)

Standard InChI Key:  PUZWFWCIQOMSPQ-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: 624.75

Molecular Weight (Monoisotopic): 624.2849

AlogP: 8.50

#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: 2.66

CX LogP: 8.76

CX LogD: 8.76

Aromatic Rings: 6

Heavy Atoms: 47

QED Weighted: 0.16

Np Likeness Score: -1.44

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