(2,3-dihydro-1H-inden-1-yl)(4-methoxy-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-yl)methanone

ID: ALA5273604

Max Phase: Preclinical

Molecular Formula: C24H19F3O3

Molecular Weight: 412.41

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1C(=O)C1CCc2ccccc21

Standard InChI:  InChI=1S/C24H19F3O3/c1-29-22-13-9-17(15-6-10-18(11-7-15)30-24(25,26)27)14-21(22)23(28)20-12-8-16-4-2-3-5-19(16)20/h2-7,9-11,13-14,20H,8,12H2,1H3

Standard InChI Key:  AIZQSTZVLBDALQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    0.2613    2.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9584    2.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1293   -2.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1293   -3.6204    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4323   -2.4131    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4323   -3.2180    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243    1.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243    2.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272    2.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272    3.2180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5273604

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 412.41

Molecular Weight (Monoisotopic): 412.1286

AlogP: 6.17

#Rotatable Bonds: 5

Polar Surface Area: 35.53

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.88

CX LogD: 6.88

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.47

Np Likeness Score: -0.41

References

1. Dunyak BM, Gestwicki JE..  (2016)  Peptidyl-Proline Isomerases (PPIases): Targets for Natural Products and Natural Product-Inspired Compounds.,  59  (21): [PMID:27409354] [10.1021/acs.jmedchem.6b00411]

Source

Source(1):

• Scientific Literature