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

ID: ALA5183604

PubChem CID: 168278811

Max Phase: Preclinical

Molecular Formula: C29H39NO7

Molecular Weight: 513.63

Names and Identifiers

Canonical SMILES:  CCCN(CCC)CCCCOc1cc(OC)cc2oc(-c3ccc(OC)c(OC)c3)c(OC)c(=O)c12

Standard InChI:  InChI=1S/C29H39NO7/c1-7-13-30(14-8-2)15-9-10-16-36-24-18-21(32-3)19-25-26(24)27(31)29(35-6)28(37-25)20-11-12-22(33-4)23(17-20)34-5/h11-12,17-19H,7-10,13-16H2,1-6H3

Standard InChI Key:  LOVLGZAUOUGDBQ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5183604

   ---

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: 513.63

Molecular Weight (Monoisotopic): 513.2727

AlogP: 5.78

#Rotatable Bonds: 15

Polar Surface Area: 79.60

Molecular Species: BASE

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 10.10

CX LogP: 4.56

CX LogD: 1.92

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.24

Np Likeness Score: 0.14

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