US9156831, 8

ID: ALA3926852

Chembl Id: CHEMBL3926852

PubChem CID: 90284132

Max Phase: Preclinical

Molecular Formula: C21H27N9O4

Molecular Weight: 469.51

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H27N9O4/c1-21(2,3)20-27-26-19(34-20)15-16(22)23-10-12(24-15)18-25-17(28-29(18)4)11-5-7-30(8-6-11)13(31)9-14(32)33/h10-11H,5-9H2,1-4H3,(H2,22,23)(H,32,33)

Standard InChI Key:  LLGDRAUZZHUOQT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3926852

   3-[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]piperidin-1-yl]-3-oxopropanoic acid

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: 469.51

Molecular Weight (Monoisotopic): 469.2186

AlogP: 1.38

#Rotatable Bonds: 5

Polar Surface Area: 179.04

Molecular Species: ACID

HBA: 11

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.56

CX Basic pKa: 1.07

CX LogP: 0.91

CX LogD: -2.48

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.52

Np Likeness Score: -0.93

References

1.  (2015)  Chemical compounds, 

Source

Source(1):

• BindingDB Database