N-((R)-Carbamoylphenylmethyl)-N-((S)-2,3-dihydrobenzofuran-3-yl)benzamide

ID: ALA4763338

PubChem CID: 118935313

Max Phase: Preclinical

Molecular Formula: C23H20N2O3

Molecular Weight: 372.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)[C@@H](c1ccccc1)N(C(=O)c1ccccc1)[C@@H]1COc2ccccc21

Standard InChI:  InChI=1S/C23H20N2O3/c24-22(26)21(16-9-3-1-4-10-16)25(23(27)17-11-5-2-6-12-17)19-15-28-20-14-8-7-13-18(19)20/h1-14,19,21H,15H2,(H2,24,26)/t19-,21-/m1/s1

Standard InChI Key:  WWINCCOXBCZASU-TZIWHRDSSA-N

Molfile:  

 
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   34.6641  -12.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6613  -11.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.5260  -15.4464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   31.6335  -12.8235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7753  -14.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2277  -13.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4310  -13.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.7335  -15.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5281  -14.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4763338

   ---

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: 372.42

Molecular Weight (Monoisotopic): 372.1474

AlogP: 3.49

#Rotatable Bonds: 5

Polar Surface Area: 72.63

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.33

CX LogD: 3.33

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.75

Np Likeness Score: -0.56

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