8-((4-(Furan-2-ylmethyl)piperazin-1-yl)methyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

ID: ALA4876922

PubChem CID: 164629136

Max Phase: Preclinical

Molecular Formula: C25H24N2O6

Molecular Weight: 448.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(Cc4ccco4)CC3)c(O)cc(O)c12

Standard InChI:  InChI=1S/C25H24N2O6/c28-17-5-3-16(4-6-17)23-13-22(31)24-21(30)12-20(29)19(25(24)33-23)15-27-9-7-26(8-10-27)14-18-2-1-11-32-18/h1-6,11-13,28-30H,7-10,14-15H2

Standard InChI Key:  DMAWEGWCFGENSW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    5.1221  -21.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2686  -19.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4088  -19.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7037  -19.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4174  -20.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1349  -19.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4164  -18.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7044  -19.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8498  -18.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5097  -17.4687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3691  -18.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1761  -18.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 31 32  2  0
 32 33  1  0
 33 22  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4876922

   ---

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: 448.48

Molecular Weight (Monoisotopic): 448.1634

AlogP: 3.49

#Rotatable Bonds: 5

Polar Surface Area: 110.52

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.51

CX Basic pKa: 6.49

CX LogP: 2.48

CX LogD: 1.73

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: 0.17

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