2-Cyclohexyl-2-phenyl-propionic acid 2-diethylamino-ethyl ester

ID: ALA443780

Chembl Id: CHEMBL443780

PubChem CID: 214124

Max Phase: Preclinical

Molecular Formula: C21H33NO2

Molecular Weight: 331.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CCOC(=O)C(C)(c1ccccc1)C1CCCCC1

Standard InChI:  InChI=1S/C21H33NO2/c1-4-22(5-2)16-17-24-20(23)21(3,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,19H,4-5,7,10-11,14-17H2,1-3H3

Standard InChI Key:  KFFUMWAFMBSHHP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA443780

   2-Cyclohexyl-2-phenyl-propionic acid 2-diethylamino-ethyl 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: 8.96

CX LogP: 5.19

CX LogD: 3.62

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.66

Np Likeness Score: -0.62

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