8-(3-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)phenyl)-2-(furan-2-yl)-5,7-dihydroxy-4H-chromen-4-one

ID: ALA4872638

PubChem CID: 164623535

Max Phase: Preclinical

Molecular Formula: C28H16O9

Molecular Weight: 496.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1cc(-c2cccc(-c3c(O)cc(O)c4c(=O)cc(-c5ccco5)oc34)c2)oc2cc(O)cc(O)c12

Standard InChI:  InChI=1S/C28H16O9/c29-15-8-16(30)26-19(33)11-22(36-24(26)9-15)13-3-1-4-14(7-13)25-17(31)10-18(32)27-20(34)12-23(37-28(25)27)21-5-2-6-35-21/h1-12,29-32H

Standard InChI Key:  CMJNWRXMGKHYFF-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4872638

   ---

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: 496.43

Molecular Weight (Monoisotopic): 496.0794

AlogP: 5.32

#Rotatable Bonds: 3

Polar Surface Area: 154.48

Molecular Species: ACID

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.19

CX Basic pKa: ┄

CX LogP: 4.75

CX LogD: 2.79

Aromatic Rings: 6

Heavy Atoms: 37

QED Weighted: 0.25

Np Likeness Score: 0.71

References

1. Long H, Hu X, Wang B, Wang Q, Wang R, Liu S, Xiong F, Jiang Z, Zhang XQ, Ye WC, Wang H..  (2021)  Discovery of Novel Apigenin-Piperazine Hybrids as Potent and Selective Poly (ADP-Ribose) Polymerase-1 (PARP-1) Inhibitors for the Treatment of Cancer.,  64  (16.0): [PMID:34404206] [10.1021/acs.jmedchem.1c00735]

Source

Source(1):

• Scientific Literature