5,7-Dihydroxy-2-(4-hydroxyphenyl)-8-((4-(4-methylbenzyl)piperazin-1-yl)meth-yl)-4H-chromen-4-one

ID: ALA4876352

PubChem CID: 164628873

Max Phase: Preclinical

Molecular Formula: C28H28N2O5

Molecular Weight: 472.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(CN2CCN(Cc3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)CC2)cc1

Standard InChI:  InChI=1S/C28H28N2O5/c1-18-2-4-19(5-3-18)16-29-10-12-30(13-11-29)17-22-23(32)14-24(33)27-25(34)15-26(35-28(22)27)20-6-8-21(31)9-7-20/h2-9,14-15,31-33H,10-13,16-17H2,1H3

Standard InChI Key:  ZCDYIXTZSZFBSI-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4876352

   ---

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: 472.54

Molecular Weight (Monoisotopic): 472.1998

AlogP: 4.20

#Rotatable Bonds: 5

Polar Surface Area: 97.38

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.68

CX Basic pKa: 6.90

CX LogP: 3.63

CX LogD: 3.21

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.40

Np Likeness Score: 0.26

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