8-((4-(Cyclobutanecarbonyl)piperazin-1-yl)methyl)-5,7-dihydroxy-2-(4-hydroxy-phenyl)-4H-chromen-4-one

ID: ALA4869388

PubChem CID: 164622885

Max Phase: Preclinical

Molecular Formula: C25H26N2O6

Molecular Weight: 450.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(C1CCC1)N1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1

Standard InChI:  InChI=1S/C25H26N2O6/c28-17-6-4-15(5-7-17)22-13-21(31)23-20(30)12-19(29)18(24(23)33-22)14-26-8-10-27(11-9-26)25(32)16-2-1-3-16/h4-7,12-13,16,28-30H,1-3,8-11,14H2

Standard InChI Key:  KGAOIFSCMDMSDI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   38.3537   -3.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   39.7872   -3.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 33 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4869388

   ---

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: 450.49

Molecular Weight (Monoisotopic): 450.1791

AlogP: 3.02

#Rotatable Bonds: 4

Polar Surface Area: 114.45

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.21

CX Basic pKa: 6.18

CX LogP: 2.38

CX LogD: 1.39

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.56

Np Likeness Score: 0.12

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