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

ID: ALA4877975

PubChem CID: 164628740

Max Phase: Preclinical

Molecular Formula: C31H17F3O8

Molecular Weight: 574.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1cc(-c2cccc(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(C(F)(F)F)cc5)oc34)c2)oc2cc(O)cc(O)c12

Standard InChI:  InChI=1S/C31H17F3O8/c32-31(33,34)17-6-4-14(5-7-17)24-13-23(40)29-21(38)11-20(37)27(30(29)42-24)16-3-1-2-15(8-16)25-12-22(39)28-19(36)9-18(35)10-26(28)41-25/h1-13,35-38H

Standard InChI Key:  QKELJHYVBHTGEK-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4877975

   ---

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: 574.46

Molecular Weight (Monoisotopic): 574.0876

AlogP: 6.74

#Rotatable Bonds: 3

Polar Surface Area: 141.34

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.20

CX Basic pKa: ┄

CX LogP: 6.57

CX LogD: 4.62

Aromatic Rings: 6

Heavy Atoms: 42

QED Weighted: 0.18

Np Likeness Score: 0.63

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