(1S,2S)-2-[(3S)-hydroxypyrrolidinyl]-l-(3,4-dimethoxyphenethoxy)cyclohexane monohydrochloride

ID: ALA3928500

Chembl Id: CHEMBL3928500

PubChem CID: 11463300

Max Phase: Preclinical

Molecular Formula: C20H32ClNO4

Molecular Weight: 349.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CCO[C@H]2CCCC[C@@H]2N2CC[C@H](O)C2)cc1OC.Cl

Standard InChI:  InChI=1S/C20H31NO4.ClH/c1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21;/h7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3;1H/t16-,17-,18-;/m0./s1

Standard InChI Key:  JMHYCBFEEFHTMK-UVJOBNTFSA-N

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: 349.47

Molecular Weight (Monoisotopic): 349.2253

AlogP: 2.64

#Rotatable Bonds: 7

Polar Surface Area: 51.16

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.65

CX LogP: 2.51

CX LogD: 0.28

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.82

Np Likeness Score: 0.58

References

1.  (2007)  Aminocyclohexyl ether compounds and uses thereof, 

Source

Source(1):

• Patent Bioactivity Data