ID: ALA4748597

Max Phase: Preclinical

Molecular Formula: C23H23N7O

Molecular Weight: 413.49

Molecule Type: Unknown

Representations

Canonical SMILES:  Cn1ccc2c(-c3nc4c(-n5cc(CN6CC[C@H](O)C6)cn5)ccnc4[nH]3)cccc21

Standard InChI:  InChI=1S/C23H23N7O/c1-28-9-7-17-18(3-2-4-19(17)28)22-26-21-20(5-8-24-23(21)27-22)30-13-15(11-25-30)12-29-10-6-16(31)14-29/h2-5,7-9,11,13,16,31H,6,10,12,14H2,1H3,(H,24,26,27)/t16-/m0/s1

Standard InChI Key:  FLGVVEFIZOALIK-INIZCTEOSA-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: 413.49

Molecular Weight (Monoisotopic): 413.1964

AlogP: 2.87

#Rotatable Bonds: 4

Polar Surface Area: 87.79

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.32

CX Basic pKa: 10.46

CX LogP: 2.04

CX LogD: 1.32

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -1.46

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