5-(4-(diethylamino)butoxy)-2-(3,4-dimethoxyphenyl)-3,7-dimethoxy-4H-chromen-4-one

ID: ALA5203679

PubChem CID: 168293262

Max Phase: Preclinical

Molecular Formula: C27H35NO7

Molecular Weight: 485.58

Names and Identifiers

Canonical SMILES:  CCN(CC)CCCCOc1cc(OC)cc2oc(-c3ccc(OC)c(OC)c3)c(OC)c(=O)c12

Standard InChI:  InChI=1S/C27H35NO7/c1-7-28(8-2)13-9-10-14-34-22-16-19(30-3)17-23-24(22)25(29)27(33-6)26(35-23)18-11-12-20(31-4)21(15-18)32-5/h11-12,15-17H,7-10,13-14H2,1-6H3

Standard InChI Key:  XTVYVVAUYIMCJJ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5203679

   ---

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: 485.58

Molecular Weight (Monoisotopic): 485.2414

AlogP: 5.00

#Rotatable Bonds: 13

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: 9.62

CX LogP: 3.51

CX LogD: 1.31

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.31

Np Likeness Score: 0.19

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