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

ID: ALA5185025

PubChem CID: 168279175

Max Phase: Preclinical

Molecular Formula: C27H33NO7

Molecular Weight: 483.56

Names and Identifiers

Canonical SMILES:  COc1cc(OCCCCN2CCCC2)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1

Standard InChI:  InChI=1S/C27H33NO7/c1-30-19-16-22(34-14-8-7-13-28-11-5-6-12-28)24-23(17-19)35-26(27(33-4)25(24)29)18-9-10-20(31-2)21(15-18)32-3/h9-10,15-17H,5-8,11-14H2,1-4H3

Standard InChI Key:  CSAPQDDZYJTXOD-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5185025

   ---

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: 483.56

Molecular Weight (Monoisotopic): 483.2257

AlogP: 4.75

#Rotatable Bonds: 11

Polar Surface Area: 79.60

Molecular Species: BASE

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.15

CX LogP: 3.20

CX LogD: 1.46

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.36

Np Likeness Score: 0.17

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