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

ID: ALA4870649

PubChem CID: 164624686

Max Phase: Preclinical

Molecular Formula: C24H26N2O6

Molecular Weight: 438.48

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H26N2O6/c1-14(2)24(31)26-9-7-25(8-10-26)13-17-18(28)11-19(29)22-20(30)12-21(32-23(17)22)15-3-5-16(27)6-4-15/h3-6,11-12,14,27-29H,7-10,13H2,1-2H3

Standard InChI Key:  KPZHEWFZIDTJAY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   17.2885   -9.6566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0159  -12.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.4445  -12.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4470  -12.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7285  -11.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0165  -12.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1619  -11.7290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 23 31  1  0
 23 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4870649

   ---

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: 438.48

Molecular Weight (Monoisotopic): 438.1791

AlogP: 2.88

#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: 2.40

CX LogD: 1.41

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.57

Np Likeness Score: 0.18

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