ID: ALA4752127

Max Phase: Preclinical

Molecular Formula: C22H23N9O

Molecular Weight: 429.49

Molecule Type: Unknown

Representations

Canonical SMILES:  CNC(=O)c1cc2c(-c3nc4c(-n5cc(CN(C)C)cn5)ccnc4[nH]3)cn(C)c2cn1

Standard InChI:  InChI=1S/C22H23N9O/c1-23-22(32)16-7-14-15(12-30(4)18(14)9-25-16)20-27-19-17(5-6-24-21(19)28-20)31-11-13(8-26-31)10-29(2)3/h5-9,11-12H,10H2,1-4H3,(H,23,32)(H,24,27,28)

Standard InChI Key:  FGOLYKAXIFQPDE-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: 429.49

Molecular Weight (Monoisotopic): 429.2026

AlogP: 2.12

#Rotatable Bonds: 5

Polar Surface Area: 109.55

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.84

CX Basic pKa: 7.66

CX LogP: 1.03

CX LogD: 0.57

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -1.39

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