ID: ALA4760511

Max Phase: Preclinical

Molecular Formula: C24H25N7O

Molecular Weight: 427.51

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1nn(-c2ccnc3[nH]c(-c4cccc5c4ccn5C)nc23)cc1CN1CC[C@H](O)C1

Standard InChI:  InChI=1S/C24H25N7O/c1-15-16(12-30-11-7-17(32)14-30)13-31(28-15)21-6-9-25-24-22(21)26-23(27-24)19-4-3-5-20-18(19)8-10-29(20)2/h3-6,8-10,13,17,32H,7,11-12,14H2,1-2H3,(H,25,26,27)/t17-/m0/s1

Standard InChI Key:  HTWNDSJWDMDEHE-KRWDZBQOSA-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: 427.51

Molecular Weight (Monoisotopic): 427.2121

AlogP: 3.18

#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: 7.37

CX Basic pKa: 10.58

CX LogP: 2.17

CX LogD: 1.31

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.46

Np Likeness Score: -1.37

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