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

ID: ALA5277947

Max Phase: Preclinical

Molecular Formula: C25H24N2O6

Molecular Weight: 448.48

Names and Identifiers

Canonical SMILES:  COc1ccc([C@@H]2C/C(=N\NC(=O)OCc3ccccc3)c3c(O)cc(OC)cc3O2)cc1

Standard InChI:  InChI=1S/C25H24N2O6/c1-30-18-10-8-17(9-11-18)22-14-20(24-21(28)12-19(31-2)13-23(24)33-22)26-27-25(29)32-15-16-6-4-3-5-7-16/h3-13,22,28H,14-15H2,1-2H3,(H,27,29)/b26-20+/t22-/m0/s1

Standard InChI Key:  YXJLRQDWKRGGOM-UHOJPZGPSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5277947

   ---

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: 448.48

Molecular Weight (Monoisotopic): 448.1634

AlogP: 4.56

#Rotatable Bonds: 6

Polar Surface Area: 98.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.66

CX Basic pKa: ┄

CX LogP: 4.24

CX LogD: 4.22

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.54

Np Likeness Score: 0.20

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