(2S)-N-[(R)-(Cyclopentylcarbamoyl)((4-[(2-methylpentyl)oxy]phenyl))methyl]-2-phenylpropanamide

ID: ALA4764798

PubChem CID: 162661701

Max Phase: Preclinical

Molecular Formula: C28H38N2O3

Molecular Weight: 450.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NC2CCCC2)cc1

Standard InChI:  InChI=1S/C28H38N2O3/c1-4-10-20(2)19-33-25-17-15-23(16-18-25)26(28(32)29-24-13-8-9-14-24)30-27(31)21(3)22-11-6-5-7-12-22/h5-7,11-12,15-18,20-21,24,26H,4,8-10,13-14,19H2,1-3H3,(H,29,32)(H,30,31)/t20?,21-,26+/m0/s1

Standard InChI Key:  VBIKQSBUQFSMNV-VEUOEQISSA-N

Molfile:  

 
     RDKit          2D

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   31.4975  -18.0353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0821  -18.0406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 33 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4764798

   ---

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: 450.62

Molecular Weight (Monoisotopic): 450.2882

AlogP: 5.52

#Rotatable Bonds: 11

Polar Surface Area: 67.43

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.25

CX Basic pKa: ┄

CX LogP: 5.73

CX LogD: 5.73

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.47

Np Likeness Score: -0.57

References

1. Rahman MT,Decker AM,Langston TL,Mathews KM,Laudermilk L,Maitra R,Ma W,Darcq E,Kieffer BL,Jin C.  (2020)  Design, Synthesis, and Structure-Activity Relationship Studies of (4-Alkoxyphenyl)glycinamides and Bioisosteric 1,3,4-Oxadiazoles as GPR88 Agonists.,  63  (23): [PMID:33205975] [10.1021/acs.jmedchem.0c01581]

Source

Source(1):

• Scientific Literature