ID: ALA4754597

Max Phase: Preclinical

Molecular Formula: C23H24N8O

Molecular Weight: 428.50

Molecule Type: Unknown

Representations

Canonical SMILES:  CNC(=O)c1ccc2c(c1)c(-c1nc3c(-n4cc(CN(C)C)cn4)ccnc3[nH]1)cn2C

Standard InChI:  InChI=1S/C23H24N8O/c1-24-23(32)15-5-6-18-16(9-15)17(13-30(18)4)21-27-20-19(7-8-25-22(20)28-21)31-12-14(10-26-31)11-29(2)3/h5-10,12-13H,11H2,1-4H3,(H,24,32)(H,25,27,28)

Standard InChI Key:  LTVGCRDGTQYHRM-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: 428.50

Molecular Weight (Monoisotopic): 428.2073

AlogP: 2.72

#Rotatable Bonds: 5

Polar Surface Area: 96.66

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.78

CX Basic pKa: 7.66

CX LogP: 1.86

CX LogD: 1.40

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.45

Np Likeness Score: -1.55

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