ID: ALA4781060

Max Phase: Preclinical

Molecular Formula: C24H26N8O

Molecular Weight: 442.53

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(c1cnn(-c2ccnc3[nH]c(-c4cccc5c4ccn5C)nc23)c1)[C@@H]1CCOC[C@@H]1N

Standard InChI:  InChI=1S/C24H26N8O/c1-30-10-7-16-17(4-3-5-19(16)30)23-28-22-21(6-9-26-24(22)29-23)32-13-15(12-27-32)31(2)20-8-11-33-14-18(20)25/h3-7,9-10,12-13,18,20H,8,11,14,25H2,1-2H3,(H,26,28,29)/t18-,20+/m0/s1

Standard InChI Key:  GWQKVNZOBKJSDZ-AZUAARDMSA-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: 2.85

#Rotatable Bonds: 4

Polar Surface Area: 102.81

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.06

CX Basic pKa: 9.13

CX LogP: 1.80

CX LogD: 0.34

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.44

Np Likeness Score: -0.98

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