3-[4-(Trifluoromethyl)phenylethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamido-2-(N-methyl)propyl-1H-benzo[d]imidazol

ID: ALA4452800

Chembl Id: CHEMBL4452800

PubChem CID: 155522969

Max Phase: Preclinical

Molecular Formula: C26H29F3N4O

Molecular Weight: 470.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(CCCc1nc2ccccc2[nH]1)C(=O)C1C2CN(CCc3ccc(C(F)(F)F)cc3)CC21

Standard InChI:  InChI=1S/C26H29F3N4O/c1-32(13-4-7-23-30-21-5-2-3-6-22(21)31-23)25(34)24-19-15-33(16-20(19)24)14-12-17-8-10-18(11-9-17)26(27,28)29/h2-3,5-6,8-11,19-20,24H,4,7,12-16H2,1H3,(H,30,31)

Standard InChI Key:  CVZMEZGHRGDDMZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4452800

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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: 470.54

Molecular Weight (Monoisotopic): 470.2293

AlogP: 4.39

#Rotatable Bonds: 8

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: 9.05

CX LogP: 3.78

CX LogD: 2.12

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.53

Np Likeness Score: -1.27

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