US9156831, 9

ID: ALA3897192

Chembl Id: CHEMBL3897192

PubChem CID: 90283706

Max Phase: Preclinical

Molecular Formula: C22H29N9O4

Molecular Weight: 483.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1nc(C2CCN(C(=O)CC(=O)O)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1

Standard InChI:  InChI=1S/C22H29N9O4/c1-5-31-19(26-18(29-31)12-6-8-30(9-7-12)14(32)10-15(33)34)13-11-24-17(23)16(25-13)20-27-28-21(35-20)22(2,3)4/h11-12H,5-10H2,1-4H3,(H2,23,24)(H,33,34)

Standard InChI Key:  PPAUWZQIMUAKIA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3897192

   3-[4-[5-[5-Amino-6-(5-tert-butyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-1-ethyl-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: 483.53

Molecular Weight (Monoisotopic): 483.2343

AlogP: 1.87

#Rotatable Bonds: 6

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: 1.26

CX LogD: -2.13

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.49

Np Likeness Score: -1.03

References

1.  (2015)  Chemical compounds, 

Source

Source(1):

• BindingDB Database