3-(3-Benzyl-3-azabicyclo[3.1.0]hexane-6-carboxamido)methyl-5-isobutyl-1-phenyl-1H-pyrazole

ID: ALA4560282

Chembl Id: CHEMBL4560282

PubChem CID: 86292754

Max Phase: Preclinical

Molecular Formula: C27H32N4O

Molecular Weight: 428.58

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H32N4O/c1-19(2)13-23-14-21(29-31(23)22-11-7-4-8-12-22)15-28-27(32)26-24-17-30(18-25(24)26)16-20-9-5-3-6-10-20/h3-12,14,19,24-26H,13,15-18H2,1-2H3,(H,28,32)

Standard InChI Key:  XSMGEMJWPJTAKN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4560282

   3-benzyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-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: 428.58

Molecular Weight (Monoisotopic): 428.2576

AlogP: 4.07

#Rotatable Bonds: 8

Polar Surface Area: 50.16

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.97

CX LogP: 4.13

CX LogD: 2.55

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.59

Np Likeness Score: -0.94

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