methyl-3-methoxy-4-(3-(4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutyl)-1,4-dioxo-1,4-dihydronaphthalen-2-yl)but-2-enoate

ID: ALA5172463

PubChem CID: 168270251

Max Phase: Preclinical

Molecular Formula: C24H26O8

Molecular Weight: 442.46

Names and Identifiers

Canonical SMILES:  COC(=O)/C=C(/CC1=C(CCC(=O)CC2(C)OCCO2)C(=O)c2ccccc2C1=O)OC

Standard InChI:  InChI=1S/C24H26O8/c1-24(31-10-11-32-24)14-15(25)8-9-19-20(12-16(29-2)13-21(26)30-3)23(28)18-7-5-4-6-17(18)22(19)27/h4-7,13H,8-12,14H2,1-3H3/b16-13-

Standard InChI Key:  BCOULIQWVANRPO-SSZFMOIBSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5172463

   ---

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: 442.46

Molecular Weight (Monoisotopic): 442.1628

AlogP: 2.96

#Rotatable Bonds: 9

Polar Surface Area: 105.20

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.28

CX LogD: 2.28

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.33

Np Likeness Score: 0.76

References

1. Furqan M, Fayyaz A, Firdous F, Raza H, Bilal A, Saleem RSZ, Shahzad-Ul-Hussan S, Wang D, Youssef FS, Al Musayeib NM, Ashour ML, Hussain H, Faisal A..  (2022)  Identification and Characterization of Natural and Semisynthetic Quinones as Aurora Kinase Inhibitors.,  85  (6.0): [PMID:35687347] [10.1021/acs.jnatprod.1c01222]

Source

Source(1):

• Scientific Literature