2-(3,4-dimethoxyphenyl)-3,7-dimethoxy-5-(4-(piperidin-1-yl)butoxy)-4H-chromen-4-one

ID: ALA5190538

PubChem CID: 168281571

Max Phase: Preclinical

Molecular Formula: C28H35NO7

Molecular Weight: 497.59

Names and Identifiers

Canonical SMILES:  COc1cc(OCCCCN2CCCCC2)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1

Standard InChI:  InChI=1S/C28H35NO7/c1-31-20-17-23(35-15-9-8-14-29-12-6-5-7-13-29)25-24(18-20)36-27(28(34-4)26(25)30)19-10-11-21(32-2)22(16-19)33-3/h10-11,16-18H,5-9,12-15H2,1-4H3

Standard InChI Key:  KMGNADAGJAYJKI-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5190538

   ---

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: 497.59

Molecular Weight (Monoisotopic): 497.2414

AlogP: 5.14

#Rotatable Bonds: 11

Polar Surface Area: 79.60

Molecular Species: BASE

HBA: 8

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.01

CX LogP: 3.65

CX LogD: 2.04

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.34

Np Likeness Score: 0.15

References

1. Rangel VM, Gu L, Chen G, Chen QH, Xue L..  (2022)  5-Substituted 3, 3', 4', 7-tetramethoxyflavonoids - A novel class of potent DNA triplex specific binding ligands.,  61  [PMID:35143982] [10.1016/j.bmcl.2022.128608]

Source

Source(1):

• Scientific Literature