N-((R)-Carbamoylphenylmethyl)-N-((R)-1-phenylethyl)benzamide

ID: ALA4786793

PubChem CID: 118246720

Max Phase: Preclinical

Molecular Formula: C23H22N2O2

Molecular Weight: 358.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](c1ccccc1)N(C(=O)c1ccccc1)[C@@H](C(N)=O)c1ccccc1

Standard InChI:  InChI=1S/C23H22N2O2/c1-17(18-11-5-2-6-12-18)25(23(27)20-15-9-4-10-16-20)21(22(24)26)19-13-7-3-8-14-19/h2-17,21H,1H3,(H2,24,26)/t17-,21-/m1/s1

Standard InChI Key:  YFQRFEAYDFPJMW-DYESRHJHSA-N

Molfile:  

 
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   45.2090   -3.4039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.4968   -4.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.3616   -3.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   42.3612   -5.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.6537   -5.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4407   -6.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0164   -6.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8079   -6.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.0165   -5.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4393   -5.0003    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:

   

   ALA4786793

   N-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(1R)-1-phenylethyl]benzamide

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: 358.44

Molecular Weight (Monoisotopic): 358.1681

AlogP: 4.12

#Rotatable Bonds: 6

Polar Surface Area: 63.40

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.02

CX LogD: 4.02

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.72

Np Likeness Score: -0.81

References

1. Kobayashi JI,Hirasawa H,Fujimori Y,Nakanishi O,Kamada N,Ikeda T,Yamamoto A,Kanbe H.  (2021)  Identification of N-acyl-N-indanyl-α-phenylglycinamides as selective TRPM8 antagonists designed to mitigate the risk of adverse effects.,  30  [PMID:33333445] [10.1016/j.bmc.2020.115903]

Source

Source(1):

• Scientific Literature