(S,E)-2-[Methyl 2-hydroxy-(3-piperidine-4-carboxylate)propoxy]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one

ID: ALA5289899

Max Phase: Preclinical

Molecular Formula: C26H31NO8

Molecular Weight: 485.53

Names and Identifiers

Canonical SMILES:  COC(=O)C1CCN(CC(O)COc2ccc([C@@H]3CC(=O)c4c(O)cc(OC)cc4O3)cc2)CC1

Standard InChI:  InChI=1S/C26H31NO8/c1-32-20-11-21(29)25-22(30)13-23(35-24(25)12-20)16-3-5-19(6-4-16)34-15-18(28)14-27-9-7-17(8-10-27)26(31)33-2/h3-6,11-12,17-18,23,28-29H,7-10,13-15H2,1-2H3/t18?,23-/m0/s1

Standard InChI Key:  NWVVCGWWBLRTMD-IMMUGOHXSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5289899

   ---

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: 485.53

Molecular Weight (Monoisotopic): 485.2050

AlogP: 2.73

#Rotatable Bonds: 8

Polar Surface Area: 114.76

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.75

CX Basic pKa: 7.83

CX LogP: 2.41

CX LogD: 2.10

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.54

Np Likeness Score: 0.24

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