(R)-6',7-difluoro-1,2,3',4'-tetrahydro-2,2'-binaphthyl-3(4H)-one

ID: ALA4531266

Chembl Id: CHEMBL4531266

PubChem CID: 7188277

Max Phase: Preclinical

Molecular Formula: C20H16F2O

Molecular Weight: 310.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1Cc2ccc(F)cc2C[C@@H]1C1=Cc2ccc(F)cc2CC1

Standard InChI:  InChI=1S/C20H16F2O/c21-17-5-3-12-7-15(2-1-13(12)8-17)19-10-16-9-18(22)6-4-14(16)11-20(19)23/h3-9,19H,1-2,10-11H2/t19-/m1/s1

Standard InChI Key:  BYJRDEVKOGEWIX-LJQANCHMSA-N

Alternative Forms

1. Parent:

   

   ALA4531266

   (3R)-6-fluoro-3-(6-fluoro-3,4-dihydronaphthalen-2-yl)-3,4-dihydro-1H-naphthalen-2-one

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: 310.34

Molecular Weight (Monoisotopic): 310.1169

AlogP: 4.28

#Rotatable Bonds: 1

Polar Surface Area: 17.07

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.11

CX LogD: 5.11

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.77

Np Likeness Score: 0.49

References

1. Behnam MA, Nitsche C, Boldescu V, Klein CD..  (2016)  The Medicinal Chemistry of Dengue Virus.,  59  (12): [PMID:26771861] [10.1021/acs.jmedchem.5b01653]

Source

Source(1):

• Scientific Literature