2-(4-chlorophenyl)-7,8-dihydroxy-4H-chromen-4-one

ID: ALA3932939

Chembl Id: CHEMBL3932939

PubChem CID: 134138897

Max Phase: Preclinical

Molecular Formula: C15H9ClO4

Molecular Weight: 288.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1cc(-c2ccc(Cl)cc2)oc2c(O)c(O)ccc12

Standard InChI:  InChI=1S/C15H9ClO4/c16-9-3-1-8(2-4-9)13-7-12(18)10-5-6-11(17)14(19)15(10)20-13/h1-7,17,19H

Standard InChI Key:  INERPRXBFICQAX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3932939

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Molecule Features

Natural Product: No

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

Calculated Properties

Molecular Weight: 288.69

Molecular Weight (Monoisotopic): 288.0189

AlogP: 3.52

#Rotatable Bonds: 1

Polar Surface Area: 70.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.73

CX Basic pKa: ┄

CX LogP: 2.96

CX LogD: 2.23

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.67

Np Likeness Score: 0.67

References

1. Ravishankar D, Corona G, Hogan SM, Spencer JPE, Greco F, Osborn HMI..  (2016)  Thioflavones as novel neuroprotective agents.,  24  (21): [PMID:27663547] [10.1016/j.bmc.2016.09.006]

Source

Source(1):

• Scientific Literature