2-Amino-N-((R)-carbamoylphenylmethyl)-N-[(R)-1-(3,5-difluorophenyl)ethyl]benzamide

ID: ALA4780270

PubChem CID: 118246845

Max Phase: Preclinical

Molecular Formula: C23H21F2N3O2

Molecular Weight: 409.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](c1cc(F)cc(F)c1)N(C(=O)c1ccccc1N)[C@@H](C(N)=O)c1ccccc1

Standard InChI:  InChI=1S/C23H21F2N3O2/c1-14(16-11-17(24)13-18(25)12-16)28(23(30)19-9-5-6-10-20(19)26)21(22(27)29)15-7-3-2-4-8-15/h2-14,21H,26H2,1H3,(H2,27,29)/t14-,21-/m1/s1

Standard InChI Key:  ZJVZWZAQXWIKKN-SPLOXXLWSA-N

Molfile:  

 
     RDKit          2D

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   16.2258   -5.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8014   -6.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5929   -6.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8015   -5.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2244   -4.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3115   -3.2577    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7325   -5.7189    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4364   -6.0749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4780270

   2-amino-N-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(1R)-1-(3,5-difluorophenyl)ethyl]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: 409.44

Molecular Weight (Monoisotopic): 409.1602

AlogP: 3.98

#Rotatable Bonds: 6

Polar Surface Area: 89.42

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.54

CX LogP: 4.13

CX LogD: 4.13

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.60

Np Likeness Score: -0.92

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