ID: ALA4745530

Max Phase: Preclinical

Molecular Formula: C24H26N8O

Molecular Weight: 442.53

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)Cc1cnn(-c2ccnc3[nH]c(-c4cn(C)c5ccc(C(=O)N(C)C)cc45)nc23)c1

Standard InChI:  InChI=1S/C24H26N8O/c1-29(2)12-15-11-26-32(13-15)20-8-9-25-23-21(20)27-22(28-23)18-14-31(5)19-7-6-16(10-17(18)19)24(33)30(3)4/h6-11,13-14H,12H2,1-5H3,(H,25,27,28)

Standard InChI Key:  CXIPKAUVEYGJGF-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 442.53

Molecular Weight (Monoisotopic): 442.2230

AlogP: 3.07

#Rotatable Bonds: 5

Polar Surface Area: 87.87

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.77

CX Basic pKa: 7.66

CX LogP: 2.08

CX LogD: 1.63

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.45

Np Likeness Score: -1.62

References

1. Kawatkar SP,Barlaam B,Kemmitt P,Simpson I,Watson D,Wang P,Lamont S,Su Q,Boiko S,Ikeda T,Patel J,Pike A,Pollard H,Read J,Sarkar U,Wang H,Wen Q,Yan Z,Dowling JE,Dry H,Edmondson SD.  (2020)  Identification of a novel series of azabenzimidazole-derived inhibitors of spleen tyrosine kinase.,  30  (18.0): [PMID:32721854] [10.1016/j.bmcl.2020.127393]

Source

Source(1):

• Scientific Literature