2-Cyclohexyl-2-phenyl-propionic acid 4-dimethylamino-butyl ester

ID: ALA285440

Chembl Id: CHEMBL285440

PubChem CID: 15157139

Max Phase: Preclinical

Molecular Formula: C21H33NO2

Molecular Weight: 331.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCCCOC(=O)C(C)(c1ccccc1)C1CCCCC1

Standard InChI:  InChI=1S/C21H33NO2/c1-21(18-12-6-4-7-13-18,19-14-8-5-9-15-19)20(23)24-17-11-10-16-22(2)3/h4,6-7,12-13,19H,5,8-11,14-17H2,1-3H3

Standard InChI Key:  WQILUXNQRKEYJI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA285440

   2-Cyclohexyl-2-phenyl-propionic acid 4-dimethylamino-butyl ester

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: 331.50

Molecular Weight (Monoisotopic): 331.2511

AlogP: 4.41

#Rotatable Bonds: 8

Polar Surface Area: 29.54

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.79

CX LogP: 5.05

CX LogD: 2.70

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.52

Np Likeness Score: -0.39

References

1. Leader H, Gordon RK, Baumgold J, Boyd VL, Newman AH, Smejkal RM, Chiang PK..  (1992)  Muscarinic receptor subtype specificity of (N,N-dialkylamino)alkyl 2-cyclohexyl-2-phenylpropionates: cylexphenes (cyclohexyl-substituted aprophen analogues).,  35  (7): [PMID:1560441] [10.1021/jm00085a017]

Source

Source(1):

• Scientific Literature