ID: ALA3275868

Max Phase: Preclinical

Molecular Formula: C16H10O3

Molecular Weight: 250.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1C(=Cc2ccc(O)cc2)C(=O)c2ccccc21

Standard InChI:  InChI=1S/C16H10O3/c17-11-7-5-10(6-8-11)9-14-15(18)12-3-1-2-4-13(12)16(14)19/h1-9,17H

Standard InChI Key:  GEHLQFUBQVMQCB-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 250.25

Molecular Weight (Monoisotopic): 250.0630

AlogP: 2.85

#Rotatable Bonds: 1

Polar Surface Area: 54.37

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.51

CX Basic pKa:

CX LogP: 2.95

CX LogD: 2.92

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.63

Np Likeness Score: 0.07

References

1. Inayama S, Mamoto K, Shibata T, Hirose T..  (1976)  Structure and antitumor activity relationship of 2-arylidene-4-cyclopentene-1, 3-diones and 2-arylideneindan-1, 3-diones.,  19  (3): [PMID:1255669] [10.1021/jm00225a022]

2. Oliveira AFCDS, de Souza APM, de Oliveira AS, da Silva ML, de Oliveira FM, Santos EG, da Silva ÍEP, Ferreira RS, Villela FS, Martins FT, Leal DHS, Vaz BG, Teixeira RR, de Paula SO..  (2018)  Zirconium catalyzed synthesis of 2-arylidene Indan-1,3-diones and evaluation of their inhibitory activity against NS2B-NS3 WNV protease.,  149  [PMID:29499491] [10.1016/j.ejmech.2018.02.037]

Source

Source(1):

• Scientific Literature