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

ID: ALA1823883

Chembl Id: CHEMBL1823883

PubChem CID: 56662019

Max Phase: Preclinical

Molecular Formula: C21H32N2O2

Molecular Weight: 344.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccccc1C(=O)NCC1(N2CCCCC2)CCCCC1

Standard InChI:  InChI=1S/C21H32N2O2/c1-2-25-19-12-6-5-11-18(19)20(24)22-17-21(13-7-3-8-14-21)23-15-9-4-10-16-23/h5-6,11-12H,2-4,7-10,13-17H2,1H3,(H,22,24)

Standard InChI Key:  XYIZKSAJWLDDOW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1823883

   2-ethoxy-N-[(1-piperidin-1-ylcyclohexyl)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: 344.50

Molecular Weight (Monoisotopic): 344.2464

AlogP: 4.00

#Rotatable Bonds: 6

Polar Surface Area: 41.57

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.36

CX LogP: 3.84

CX LogD: 1.88

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.85

Np Likeness Score: -1.17

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