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

ID: ALA4762495

PubChem CID: 87055294

Max Phase: Preclinical

Molecular Formula: C23H19ClFN3O2

Molecular Weight: 423.88

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H19ClFN3O2/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:  CBKMVZZQIDEZCH-NHCUHLMSSA-N

Molfile:  

 
     RDKit          2D

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   33.7871   -3.7913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   34.7301   -6.5584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   32.1824   -2.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3243   -3.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7767   -3.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9800   -3.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7298   -4.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2824   -4.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0770   -4.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4315   -2.6824    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.0352   -5.4502    0.0000 Cl  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:

   

   ALA4762495

   N-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide

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: 423.88

Molecular Weight (Monoisotopic): 423.1150

AlogP: 4.23

#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: 3.68

CX LogD: 3.68

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.67

Np Likeness Score: -1.26

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