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

ID: ALA4763262

PubChem CID: 87055207

Max Phase: Preclinical

Molecular Formula: C24H20F2N2O2

Molecular Weight: 406.43

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H20F2N2O2/c25-17-13-19-18(20(26)14-17)11-12-21(19)28(24(30)16-9-5-2-6-10-16)22(23(27)29)15-7-3-1-4-8-15/h1-10,13-14,21-22H,11-12H2,(H2,27,29)/t21-,22-/m1/s1

Standard InChI Key:  DYHUHIAITPIDLZ-FGZHOGPDSA-N

Molfile:  

 
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   31.8044  -23.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0074  -24.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7576  -24.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3108  -25.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1058  -25.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4586  -23.4429    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.0641  -26.2110    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4763262

   N-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(1R)-4,6-difluoro-2,3-dihydro-1H-inden-1-yl]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: 406.43

Molecular Weight (Monoisotopic): 406.1493

AlogP: 4.32

#Rotatable Bonds: 5

Polar Surface Area: 63.40

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.43

CX LogD: 4.43

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.69

Np Likeness Score: -0.99

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