Phenyl 3-((1-(2-chlorophenyl)-2-oxocyclohexyl)amino)propanoate

ID: ALA4579918

PubChem CID: 155565618

Max Phase: Preclinical

Molecular Formula: C21H22ClNO3

Molecular Weight: 371.86

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCNC1(c2ccccc2Cl)CCCCC1=O)Oc1ccccc1

Standard InChI:  InChI=1S/C21H22ClNO3/c22-18-11-5-4-10-17(18)21(14-7-6-12-19(21)24)23-15-13-20(25)26-16-8-2-1-3-9-16/h1-5,8-11,23H,6-7,12-15H2

Standard InChI Key:  CDMJRPOLFRSFLQ-UHFFFAOYSA-N

Molfile:  

 
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    3.8503  -20.0456    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    5.9741  -21.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6793  -20.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5512  -19.6344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2581  -21.6721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6526  -24.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3707  -22.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3568  -24.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3450  -25.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0484  -25.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7605  -25.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7649  -24.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0609  -24.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4579918

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 371.86

Molecular Weight (Monoisotopic): 371.1288

AlogP: 4.26

#Rotatable Bonds: 6

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.65

CX LogP: 4.87

CX LogD: 4.79

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.61

Np Likeness Score: -0.25

References

1. Dimitrov IV, Harvey MG, Voss LJ, Sleigh JW, Bickerdike MJ, Denny WA..  (2019)  Ketamine esters and amides as short-acting anaesthetics: Structure-activity relationships for the side-chain.,  27  (7): [PMID:30792105] [10.1016/j.bmc.2019.02.010]

Source

Source(1):

• Scientific Literature