ID: ALA3781102

Max Phase: Preclinical

Molecular Formula: C33H34N6O3

Molecular Weight: 562.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)Nc1cc(COc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1

Standard InChI:  InChI=1S/C33H34N6O3/c1-21-10-12-24(13-11-21)39-31(19-29(38-39)33(3,4)5)37-32(41)36-27-14-15-28(26-9-7-6-8-25(26)27)42-20-23-16-17-34-30(18-23)35-22(2)40/h6-19H,20H2,1-5H3,(H,34,35,40)(H2,36,37,41)

Standard InChI Key:  VOIHJDKJPGOZPU-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: 562.67

Molecular Weight (Monoisotopic): 562.2692

AlogP: 7.21

#Rotatable Bonds: 7

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: 11.26

CX Basic pKa: 3.94

CX LogP: 6.91

CX LogD: 6.91

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.19

Np Likeness Score: -1.46

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]

2.  (2016)  P38 MAP kinase inhibitors, 

Source

Source(2):

• Scientific Literature
• BindingDB Database