(S,E)-5-Hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-(1-phenoxyformo)-hydrazide

ID: ALA5289261

Max Phase: Preclinical

Molecular Formula: C24H22N2O6

Molecular Weight: 434.45

Names and Identifiers

Canonical SMILES:  COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)C/C2=N\NC(=O)OCc1ccccc1

Standard InChI:  InChI=1S/C24H22N2O6/c1-30-18-11-20(28)23-19(25-26-24(29)31-14-15-5-3-2-4-6-15)13-21(32-22(23)12-18)16-7-9-17(27)10-8-16/h2-12,21,27-28H,13-14H2,1H3,(H,26,29)/b25-19+/t21-/m0/s1

Standard InChI Key:  QBDXMPJNXRQUHB-ARCUFYBBSA-N

Molfile:  

 
     RDKit          2D

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    3.5747   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5289261

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 434.45

Molecular Weight (Monoisotopic): 434.1478

AlogP: 4.26

#Rotatable Bonds: 5

Polar Surface Area: 109.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.60

CX Basic pKa: ┄

CX LogP: 4.10

CX LogD: 4.07

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.52

Np Likeness Score: 0.34

References

1. Ferreira RJ, Gajdács M, Kincses A, Spengler G, Dos Santos DJVA, Ferreira MU..  (2020)  Nitrogen-containing naringenin derivatives for reversing multidrug resistance in cancer.,  28  (23.0): [PMID:33038666] [10.1016/j.bmc.2020.115798]

Source

Source(1):

• Scientific Literature