5-Isobutyl-1-phenyl-3-[3-(2-phenylacetyl)-3-azabicyclo[3.1.0]hexane-6-carboxamido]methyl-1H-pyrazole

ID: ALA4451905

Chembl Id: CHEMBL4451905

PubChem CID: 86292750

Max Phase: Preclinical

Molecular Formula: C28H32N4O2

Molecular Weight: 456.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)Cc1cc(CNC(=O)C2C3CN(C(=O)Cc4ccccc4)CC32)nn1-c1ccccc1

Standard InChI:  InChI=1S/C28H32N4O2/c1-19(2)13-23-15-21(30-32(23)22-11-7-4-8-12-22)16-29-28(34)27-24-17-31(18-25(24)27)26(33)14-20-9-5-3-6-10-20/h3-12,15,19,24-25,27H,13-14,16-18H2,1-2H3,(H,29,34)

Standard InChI Key:  HHBXZUNQLWOTOK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4451905

   N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-(2-phenylacetyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

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

Calculated Properties

Molecular Weight: 456.59

Molecular Weight (Monoisotopic): 456.2525

AlogP: 3.63

#Rotatable Bonds: 8

Polar Surface Area: 67.23

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.85

CX Basic pKa: 1.49

CX LogP: 3.46

CX LogD: 3.46

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.56

Np Likeness Score: -0.83

References

1. Kim JH, Nam G..  (2016)  Synthesis and evaluation of 6-pyrazoylamido-3N-substituted azabicyclo[3,1,0]hexane derivatives as T-type calcium channel inhibitors for treatment of neuropathic pain.,  24  (21): [PMID:27591007] [10.1016/j.bmc.2016.06.006]

Source

Source(1):

• Scientific Literature