ID: ALA3780089

Max Phase: Preclinical

Molecular Formula: C34H36N6O3

Molecular Weight: 576.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)c1cc(CCOc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1

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

Standard InChI Key:  LSTJDRAIGHTXFW-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: 6.65

#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: 2.62

CX LogP: 6.83

CX LogD: 6.83

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.19

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