ID: ALA4750942

Max Phase: Preclinical

Molecular Formula: C22H23N7

Molecular Weight: 385.48

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)Cc1cc(-c2ccnc3[nH]c(-c4cccc5c4ccn5C)nc23)nn1C

Standard InChI:  InChI=1S/C22H23N7/c1-27(2)13-14-12-18(26-29(14)4)17-8-10-23-22-20(17)24-21(25-22)16-6-5-7-19-15(16)9-11-28(19)3/h5-12H,13H2,1-4H3,(H,23,24,25)

Standard InChI Key:  UNPKPMWGNMHYDF-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: 385.48

Molecular Weight (Monoisotopic): 385.2015

AlogP: 3.58

#Rotatable Bonds: 4

Polar Surface Area: 67.56

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.67

CX Basic pKa: 7.48

CX LogP: 3.08

CX LogD: 2.59

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: -1.06

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