ID: ALA4776352

Max Phase: Preclinical

Molecular Formula: C22H23N7O2S

Molecular Weight: 449.54

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C22H23N7O2S/c1-27(2)11-14-10-24-29(12-14)19-7-8-23-22-20(19)25-21(26-22)17-13-28(3)18-6-5-15(9-16(17)18)32(4,30)31/h5-10,12-13H,11H2,1-4H3,(H,23,25,26)

Standard InChI Key:  ZLWBCTCIYQEZKL-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: 449.54

Molecular Weight (Monoisotopic): 449.1634

AlogP: 2.77

#Rotatable Bonds: 5

Polar Surface Area: 101.70

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.74

CX Basic pKa: 7.66

CX LogP: 1.62

CX LogD: 1.17

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -1.73

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