3-{2-[3-(3,3-Dimethylbutyl)-3-azabicyclo[3.1.0]hexane-6-yl]methyl}carbamoyl-5-isobutyl-1-phenyl-1H-pyrazole

ID: ALA4524656

Chembl Id: CHEMBL4524656

PubChem CID: 117700665

Max Phase: Preclinical

Molecular Formula: C26H38N4O

Molecular Weight: 422.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)Cc1cc(C(=O)NCC2C3CN(CCC(C)(C)C)CC23)nn1-c1ccccc1

Standard InChI:  InChI=1S/C26H38N4O/c1-18(2)13-20-14-24(28-30(20)19-9-7-6-8-10-19)25(31)27-15-21-22-16-29(17-23(21)22)12-11-26(3,4)5/h6-10,14,18,21-23H,11-13,15-17H2,1-5H3,(H,27,31)

Standard InChI Key:  BTOCVKXISIRIDV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4524656

   N-[[3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-5-(2-methylpropyl)-1-phenylpyrazole-3-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: 422.62

Molecular Weight (Monoisotopic): 422.3046

AlogP: 4.41

#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: 10.20

CX LogP: 4.75

CX LogD: 2.03

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.69

Np Likeness Score: -0.82

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