5,7-Dihydroxy-2-(4-hydroxyphenyl)-8-((4-phenyl-3,6-dihydropyridin-1(2H)-yl)methyl)-4H-chromen-4-one

ID: ALA4875472

PubChem CID: 164627929

Max Phase: Preclinical

Molecular Formula: C27H23NO5

Molecular Weight: 441.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1cc(-c2ccc(O)cc2)oc2c(CN3CC=C(c4ccccc4)CC3)c(O)cc(O)c12

Standard InChI:  InChI=1S/C27H23NO5/c29-20-8-6-19(7-9-20)25-15-24(32)26-23(31)14-22(30)21(27(26)33-25)16-28-12-10-18(11-13-28)17-4-2-1-3-5-17/h1-10,14-15,29-31H,11-13,16H2

Standard InChI Key:  ZJKKQVGAKVFNRG-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4875472

   ---

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: 441.48

Molecular Weight (Monoisotopic): 441.1576

AlogP: 4.87

#Rotatable Bonds: 4

Polar Surface Area: 94.14

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.48

CX Basic pKa: 7.43

CX LogP: 3.50

CX LogD: 3.33

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.42

Np Likeness Score: 0.58

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