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

ID: ALA4876971

PubChem CID: 164626377

Max Phase: Preclinical

Molecular Formula: C28H25F3N2O5

Molecular Weight: 526.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)c(O)cc(O)c12

Standard InChI:  InChI=1S/C28H25F3N2O5/c29-28(30,31)19-5-1-17(2-6-19)15-32-9-11-33(12-10-32)16-21-22(35)13-23(36)26-24(37)14-25(38-27(21)26)18-3-7-20(34)8-4-18/h1-8,13-14,34-36H,9-12,15-16H2

Standard InChI Key:  FZTVSJNVRUKYST-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4876971

   ---

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: 526.51

Molecular Weight (Monoisotopic): 526.1716

AlogP: 4.91

#Rotatable Bonds: 5

Polar Surface Area: 97.38

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.76

CX Basic pKa: 5.62

CX LogP: 4.09

CX LogD: 3.56

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.34

Np Likeness Score: 0.07

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