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

ID: ALA5177095

PubChem CID: 168273143

Max Phase: Preclinical

Molecular Formula: C31H43NO7

Molecular Weight: 541.69

Names and Identifiers

Canonical SMILES:  CCCCN(CCCC)CCCCOc1cc(OC)cc2oc(-c3ccc(OC)c(OC)c3)c(OC)c(=O)c12

Standard InChI:  InChI=1S/C31H43NO7/c1-7-9-15-32(16-10-8-2)17-11-12-18-38-26-20-23(34-3)21-27-28(26)29(33)31(37-6)30(39-27)22-13-14-24(35-4)25(19-22)36-5/h13-14,19-21H,7-12,15-18H2,1-6H3

Standard InChI Key:  HXRCMTQBNWRVQS-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5177095

   ---

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: 541.69

Molecular Weight (Monoisotopic): 541.3040

AlogP: 6.56

#Rotatable Bonds: 17

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: 10.12

CX LogP: 5.45

CX LogD: 2.79

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.18

Np Likeness Score: 0.20

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