ID: ALA3780154

Max Phase: Preclinical

Molecular Formula: C35H38N6O4

Molecular Weight: 606.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCC(=O)Nc1cc(CCOc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1

Standard InChI:  InChI=1S/C35H38N6O4/c1-23-10-12-25(13-11-23)41-32(21-30(40-41)35(2,3)4)39-34(43)37-28-14-15-29(27-9-7-6-8-26(27)28)45-19-17-24-16-18-36-31(20-24)38-33(42)22-44-5/h6-16,18,20-21H,17,19,22H2,1-5H3,(H,36,38,42)(H2,37,39,43)

Standard InChI Key:  JXPFBRYPSJLQII-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: 606.73

Molecular Weight (Monoisotopic): 606.2955

AlogP: 6.88

#Rotatable Bonds: 10

Polar Surface Area: 119.40

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.15

CX Basic pKa: 4.39

CX LogP: 7.02

CX LogD: 7.02

Aromatic Rings: 5

Heavy Atoms: 45

QED Weighted: 0.16

Np Likeness Score: -1.51

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