N-(3-chloro-4-(4-ethylpiperazin-1-yl)phenyl)cyclohexanecarboxamide

ID: ALA429320

Chembl Id: CHEMBL429320

PubChem CID: 44455239

Max Phase: Preclinical

Molecular Formula: C19H28ClN3O

Molecular Weight: 349.91

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1CCN(c2ccc(NC(=O)C3CCCCC3)cc2Cl)CC1

Standard InChI:  InChI=1S/C19H28ClN3O/c1-2-22-10-12-23(13-11-22)18-9-8-16(14-17(18)20)21-19(24)15-6-4-3-5-7-15/h8-9,14-15H,2-7,10-13H2,1H3,(H,21,24)

Standard InChI Key:  XFHLEOOAWLOFHN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA429320

   N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]cyclohexanecarboxamide

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: 349.91

Molecular Weight (Monoisotopic): 349.1921

AlogP: 4.00

#Rotatable Bonds: 4

Polar Surface Area: 35.58

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.13

CX LogP: 4.24

CX LogD: 4.06

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.89

Np Likeness Score: -2.08

References

1. Lewis LM, Sheffler D, Williams R, Bridges TM, Kennedy JP, Brogan JT, Mulder MJ, Williams L, Nalywajko NT, Niswender CM, Weaver CD, Conn PJ, Lindsley CW..  (2008)  Synthesis and SAR of selective muscarinic acetylcholine receptor subtype 1 (M1 mAChR) antagonists.,  18  (3): [PMID:18178088] [10.1016/j.bmcl.2007.12.051]

Source

Source(1):

• Scientific Literature