(2S)-N-[(R)-(4-[(2-Methylpentyl)oxy]phenyl)(phenylcarbamoyl)methyl]-2-phenylpropanamide

ID: ALA4790074

PubChem CID: 162670172

Max Phase: Preclinical

Molecular Formula: C29H34N2O3

Molecular Weight: 458.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)Nc2ccccc2)cc1

Standard InChI:  InChI=1S/C29H34N2O3/c1-4-11-21(2)20-34-26-18-16-24(17-19-26)27(29(33)30-25-14-9-6-10-15-25)31-28(32)22(3)23-12-7-5-8-13-23/h5-10,12-19,21-22,27H,4,11,20H2,1-3H3,(H,30,33)(H,31,32)/t21?,22-,27+/m0/s1

Standard InChI Key:  PROYOBJYJLSJDN-GYZHRQORSA-N

Molfile:  

 
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 34 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4790074

   ---

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: 458.60

Molecular Weight (Monoisotopic): 458.2569

AlogP: 6.10

#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: 12.09

CX Basic pKa: ┄

CX LogP: 6.40

CX LogD: 6.40

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.36

Np Likeness Score: -0.68

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