ID: ALA3781687

Max Phase: Preclinical

Molecular Formula: C34H37N7O3

Molecular Weight: 591.72

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C34H37N7O3/c1-22-10-12-24(13-11-22)41-31(21-29(40-41)34(2,3)4)39-33(43)37-27-14-15-28(26-9-7-6-8-25(26)27)44-19-17-23-16-18-36-30(20-23)38-32(42)35-5/h6-16,18,20-21H,17,19H2,1-5H3,(H2,37,39,43)(H2,35,36,38,42)

Standard InChI Key:  ATSRNUWJDQUCNU-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: 591.72

Molecular Weight (Monoisotopic): 591.2958

AlogP: 7.04

#Rotatable Bonds: 8

Polar Surface Area: 122.20

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.21

CX Basic pKa: 4.27

CX LogP: 7.09

CX LogD: 7.09

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.15

Np Likeness Score: -1.39

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