5,7-Dihydroxy-2-(4-hydroxyphenyl)-8-((4-isopentylpiperazin-1-yl)methyl)-4H-chromen-4-one

ID: ALA4877994

PubChem CID: 164629187

Max Phase: Preclinical

Molecular Formula: C25H30N2O5

Molecular Weight: 438.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)CCN1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1

Standard InChI:  InChI=1S/C25H30N2O5/c1-16(2)7-8-26-9-11-27(12-10-26)15-19-20(29)13-21(30)24-22(31)14-23(32-25(19)24)17-3-5-18(28)6-4-17/h3-6,13-14,16,28-30H,7-12,15H2,1-2H3

Standard InChI Key:  GAVTZFDXFKIUNT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4877994

   ---

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: 438.52

Molecular Weight (Monoisotopic): 438.2155

AlogP: 3.74

#Rotatable Bonds: 6

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: 5.71

CX Basic pKa: 7.54

CX LogP: 2.75

CX LogD: 2.63

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.54

Np Likeness Score: 0.40

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