2-ethoxy-N-((1-(piperazin-1-yl)cyclohexyl)methyl)benzamide

ID: ALA1823882

Chembl Id: CHEMBL1823882

Cas Number: 1334308-70-1

PubChem CID: 53386723

Max Phase: Preclinical

Molecular Formula: C20H31N3O2

Molecular Weight: 345.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccccc1C(=O)NCC1(N2CCNCC2)CCCCC1

Standard InChI:  InChI=1S/C20H31N3O2/c1-2-25-18-9-5-4-8-17(18)19(24)22-16-20(10-6-3-7-11-20)23-14-12-21-13-15-23/h4-5,8-9,21H,2-3,6-7,10-16H2,1H3,(H,22,24)

Standard InChI Key:  YFQFHHCYQKYDBC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1823882

   2-Ethoxy-N-((1-(piperazin-1-YL)cyclohexyl)methyl)benzamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 345.49

Molecular Weight (Monoisotopic): 345.2416

AlogP: 2.42

#Rotatable Bonds: 6

Polar Surface Area: 53.60

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.26

CX LogP: 2.45

CX LogD: 0.60

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.83

Np Likeness Score: -1.16

References

1. McClure KJ, Maher M, Wu N, Chaplan SR, Eckert WA, Lee DH, Wickenden AD, Hermann M, Allison B, Hawryluk N, Breitenbucher JG, Grice CA..  (2011)  Discovery of a novel series of selective HCN1 blockers.,  21  (18): [PMID:21824780] [10.1016/j.bmcl.2011.07.051]

Source

Source(1):

• Scientific Literature