ID: ALA3781587

Max Phase: Preclinical

Molecular Formula: C32H34N6O2

Molecular Weight: 534.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCc3ccnc(N)c3)c3ccccc23)cc1

Standard InChI:  InChI=1S/C32H34N6O2/c1-21-9-11-23(12-10-21)38-30(20-28(37-38)32(2,3)4)36-31(39)35-26-13-14-27(25-8-6-5-7-24(25)26)40-18-16-22-15-17-34-29(33)19-22/h5-15,17,19-20H,16,18H2,1-4H3,(H2,33,34)(H2,35,36,39)

Standard InChI Key:  DSBZQMQVJJPSIP-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: 534.66

Molecular Weight (Monoisotopic): 534.2743

AlogP: 6.87

#Rotatable Bonds: 7

Polar Surface Area: 107.09

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.32

CX Basic pKa: 7.21

CX LogP: 7.13

CX LogD: 6.92

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.21

Np Likeness Score: -1.11

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