N-((R)-Carbamoylphenylmethyl)-N-((R)-6-chloro-4-fluoroindan-1-yl)-2-methylnicotinamide

ID: ALA4750971

PubChem CID: 87055789

Max Phase: Preclinical

Molecular Formula: C24H21ClFN3O2

Molecular Weight: 437.90

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ncccc1C(=O)N([C@@H]1CCc2c(F)cc(Cl)cc21)[C@@H](C(N)=O)c1ccccc1

Standard InChI:  InChI=1S/C24H21ClFN3O2/c1-14-17(8-5-11-28-14)24(31)29(22(23(27)30)15-6-3-2-4-7-15)21-10-9-18-19(21)12-16(25)13-20(18)26/h2-8,11-13,21-22H,9-10H2,1H3,(H2,27,30)/t21-,22-/m1/s1

Standard InChI Key:  LKDFJGBMTHRPTF-FGZHOGPDSA-N

Molfile:  

 
     RDKit          2D

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   14.1025  -12.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5549  -12.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7583  -12.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5080  -13.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0607  -13.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8553  -13.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2097  -11.9357    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8134  -14.7035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.1434  -15.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 30  1  0
 16 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4750971

   N-[(R)-carbamoylphenylmethyl]-N-[(R)-6-chloro-4-fluoroindan-1-yl]-2-methylnicotinamide

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: 437.90

Molecular Weight (Monoisotopic): 437.1306

AlogP: 4.54

#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: 4.54

CX LogP: 3.81

CX LogD: 3.81

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.64

Np Likeness Score: -1.20

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