2-Cyclohexyl-2-phenyl-propionic acid 3-dimethylamino-propyl ester

ID: ALA286008

Chembl Id: CHEMBL286008

PubChem CID: 15157137

Max Phase: Preclinical

Molecular Formula: C20H31NO2

Molecular Weight: 317.47

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H31NO2/c1-20(17-11-6-4-7-12-17,18-13-8-5-9-14-18)19(22)23-16-10-15-21(2)3/h4,6-7,11-12,18H,5,8-10,13-16H2,1-3H3

Standard InChI Key:  HPHMHCRNJVKYKE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA286008

   2-Cyclohexyl-2-phenyl-propionic acid 3-dimethylamino-propyl 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: 317.47

Molecular Weight (Monoisotopic): 317.2355

AlogP: 4.02

#Rotatable Bonds: 7

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: 9.46

CX LogP: 4.54

CX LogD: 2.49

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.56

Np Likeness Score: -0.42

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