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

ID: ALA5178716

PubChem CID: 168276263

Max Phase: Preclinical

Molecular Formula: C33H47NO7

Molecular Weight: 569.74

Names and Identifiers

Canonical SMILES:  CCCCCN(CCCCC)CCCCOc1cc(OC)cc2oc(-c3ccc(OC)c(OC)c3)c(OC)c(=O)c12

Standard InChI:  InChI=1S/C33H47NO7/c1-7-9-11-17-34(18-12-10-8-2)19-13-14-20-40-28-22-25(36-3)23-29-30(28)31(35)33(39-6)32(41-29)24-15-16-26(37-4)27(21-24)38-5/h15-16,21-23H,7-14,17-20H2,1-6H3

Standard InChI Key:  OXVOLGMJZSLJFW-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5178716

   ---

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: 569.74

Molecular Weight (Monoisotopic): 569.3353

AlogP: 7.34

#Rotatable Bonds: 19

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: 6.34

CX LogD: 3.68

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.14

Np Likeness Score: 0.28

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