3-[3-(3,3-Dimethylbutyl)-3-azabicyclo[3.1.0]hexane-6-carboxamido]-2-(N-methyl)propyl-1H-benzo[d]imidazol

ID: ALA4566084

Chembl Id: CHEMBL4566084

PubChem CID: 155550897

Max Phase: Preclinical

Molecular Formula: C23H34N4O

Molecular Weight: 382.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(CCCc1nc2ccccc2[nH]1)C(=O)C1C2CN(CCC(C)(C)C)CC21

Standard InChI:  InChI=1S/C23H34N4O/c1-23(2,3)11-13-27-14-16-17(15-27)21(16)22(28)26(4)12-7-10-20-24-18-8-5-6-9-19(18)25-20/h5-6,8-9,16-17,21H,7,10-15H2,1-4H3,(H,24,25)

Standard InChI Key:  PJSMGIYJXZTHFJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4566084

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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: 382.55

Molecular Weight (Monoisotopic): 382.2733

AlogP: 3.57

#Rotatable Bonds: 7

Polar Surface Area: 52.23

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.84

CX Basic pKa: 9.97

CX LogP: 2.71

CX LogD: 0.27

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.80

Np Likeness Score: -1.20

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