US9156831, 7

ID: ALA3935719

Chembl Id: CHEMBL3935719

PubChem CID: 86727672

Max Phase: Preclinical

Molecular Formula: C22H31N9O3

Molecular Weight: 469.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1nc(C2CCN(C(=O)C(C)(C)O)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1

Standard InChI:  InChI=1S/C22H31N9O3/c1-21(2,3)19-28-27-18(34-19)14-15(23)24-11-13(25-14)17-26-16(29-30(17)6)12-7-9-31(10-8-12)20(32)22(4,5)33/h11-12,33H,7-10H2,1-6H3,(H2,23,24)

Standard InChI Key:  ORHNDZXUGUCSGY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3935719

   1-[4-[5-[5-Amino-6-(5-tert-butyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-1-methyl-1,2,4-triazol-3-yl]-1-piperidyl]-2-hydroxy-2-methyl-propan-1-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 469.55

Molecular Weight (Monoisotopic): 469.2550

AlogP: 1.68

#Rotatable Bonds: 4

Polar Surface Area: 161.97

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.31

CX Basic pKa: 1.07

CX LogP: 1.07

CX LogD: 1.07

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.57

Np Likeness Score: -0.97

References

1.  (2015)  Chemical compounds, 

Source

Source(1):

• BindingDB Database