(3'-amino-5'-fluoro-2',4-dihydroxy-[1,1'-biphenyl]-3-yl)(2,3-dihydro-1H-inden-1-yl)methanone

ID: ALA5273648

Chembl Id: CHEMBL5273648

Max Phase: Preclinical

Molecular Formula: C22H18FNO3

Molecular Weight: 363.39

Names and Identifiers

Canonical SMILES:  Nc1cc(F)cc(-c2ccc(O)c(C(=O)C3CCc4ccccc43)c2)c1O

Standard InChI:  InChI=1S/C22H18FNO3/c23-14-10-17(22(27)19(24)11-14)13-6-8-20(25)18(9-13)21(26)16-7-5-12-3-1-2-4-15(12)16/h1-4,6,8-11,16,25,27H,5,7,24H2

Standard InChI Key:  VSEVSZZZZPLJHX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5273648

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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: 363.39

Molecular Weight (Monoisotopic): 363.1271

AlogP: 4.40

#Rotatable Bonds: 3

Polar Surface Area: 83.55

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.77

CX Basic pKa: 3.20

CX LogP: 4.96

CX LogD: 4.94

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.37

Np Likeness Score: -0.01

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