N-((R)-Carbamoylphenylmethyl)-N-((R)-4,6-difluoroindan-1-yl)nicotinamide

ID: ALA4752955

PubChem CID: 87054960

Max Phase: Preclinical

Molecular Formula: C23H19F2N3O2

Molecular Weight: 407.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)[C@@H](c1ccccc1)N(C(=O)c1cccnc1)[C@@H]1CCc2c(F)cc(F)cc21

Standard InChI:  InChI=1S/C23H19F2N3O2/c24-16-11-18-17(19(25)12-16)8-9-20(18)28(23(30)15-7-4-10-27-13-15)21(22(26)29)14-5-2-1-3-6-14/h1-7,10-13,20-21H,8-9H2,(H2,26,29)/t20-,21-/m1/s1

Standard InChI Key:  XQQCXDMAMBRFIA-NHCUHLMSSA-N

Molfile:  

 
     RDKit          2D

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   25.0848   -3.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.7682   -2.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9100   -3.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3625   -3.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5658   -3.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3155   -3.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8682   -4.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6628   -4.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0172   -2.5958    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.6210   -5.3636    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 27 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4752955

   N-[(R)-Carbamoylphenylmethyl]-N-[(R)-4,6-difluoroindan-1-yl]nicotinamide

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: 407.42

Molecular Weight (Monoisotopic): 407.1445

AlogP: 3.72

#Rotatable Bonds: 5

Polar Surface Area: 76.29

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.60

CX LogP: 3.22

CX LogD: 3.22

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.70

Np Likeness Score: -1.19

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