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

ID: ALA4873634

PubChem CID: 164620755

Max Phase: Preclinical

Molecular Formula: C24H22N4O5

Molecular Weight: 446.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(c4cncnc4)CC3)c(O)cc(O)c12

Standard InChI:  InChI=1S/C24H22N4O5/c29-17-3-1-15(2-4-17)22-10-21(32)23-20(31)9-19(30)18(24(23)33-22)13-27-5-7-28(8-6-27)16-11-25-14-26-12-16/h1-4,9-12,14,29-31H,5-8,13H2

Standard InChI Key:  FKVHDFTTYJQKSR-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4873634

   ---

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: 446.46

Molecular Weight (Monoisotopic): 446.1590

AlogP: 2.69

#Rotatable Bonds: 4

Polar Surface Area: 123.16

Molecular Species: ACID

HBA: 9

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.42

CX Basic pKa: 6.68

CX LogP: 1.56

CX LogD: 0.92

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: 0.11

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