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

ID: ALA5186872

PubChem CID: 168280725

Max Phase: Preclinical

Molecular Formula: C28H36N2O7

Molecular Weight: 512.60

Names and Identifiers

Canonical SMILES:  COc1cc(OCCCCN2CCN(C)CC2)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1

Standard InChI:  InChI=1S/C28H36N2O7/c1-29-11-13-30(14-12-29)10-6-7-15-36-23-17-20(32-2)18-24-25(23)26(31)28(35-5)27(37-24)19-8-9-21(33-3)22(16-19)34-4/h8-9,16-18H,6-7,10-15H2,1-5H3

Standard InChI Key:  DOQHSNXMXFVVFC-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5186872

   ---

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: 512.60

Molecular Weight (Monoisotopic): 512.2523

AlogP: 3.90

#Rotatable Bonds: 11

Polar Surface Area: 82.84

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.01

CX LogP: 2.65

CX LogD: 1.94

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.36

Np Likeness Score: 0.08

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