2-ethoxy-N-((1-(4-ethylpiperazin-1-yl)cyclohexyl)methyl)benzamide

ID: ALA1823878

Chembl Id: CHEMBL1823878

PubChem CID: 35579115

Max Phase: Preclinical

Molecular Formula: C22H35N3O2

Molecular Weight: 373.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccccc1C(=O)NCC1(N2CCN(CC)CC2)CCCCC1

Standard InChI:  InChI=1S/C22H35N3O2/c1-3-24-14-16-25(17-15-24)22(12-8-5-9-13-22)18-23-21(26)19-10-6-7-11-20(19)27-4-2/h6-7,10-11H,3-5,8-9,12-18H2,1-2H3,(H,23,26)

Standard InChI Key:  YGTKBUSFMKESCS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1823878

   2-ethoxy-N-{[1-(4-ethylpiperazin-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: 373.54

Molecular Weight (Monoisotopic): 373.2729

AlogP: 3.16

#Rotatable Bonds: 7

Polar Surface Area: 44.81

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.17

CX LogP: 3.19

CX LogD: 2.35

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.80

Np Likeness Score: -1.45

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]

2. EUbOPEN.  (2023)  EUbOPEN Chemogenomics Library - IncuCyte,  [10.6019/CHEMBL5303304]

Source

Source(2):

• Scientific Literature
• EUbOPEN Chemogenomic Library