4-Methyl-2-oxo-2H-chromene-7,8-diyl bis(octane-1-sulfonate)

ID: ALA4095459

PubChem CID: 137653596

Max Phase: Preclinical

Molecular Formula: C26H40O8S2

Molecular Weight: 544.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCS(=O)(=O)Oc1ccc2c(C)cc(=O)oc2c1OS(=O)(=O)CCCCCCCC

Standard InChI:  InChI=1S/C26H40O8S2/c1-4-6-8-10-12-14-18-35(28,29)33-23-17-16-22-21(3)20-24(27)32-25(22)26(23)34-36(30,31)19-15-13-11-9-7-5-2/h16-17,20H,4-15,18-19H2,1-3H3

Standard InChI Key:  LAVAXGPTSBTVAF-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4095459

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 544.73

Molecular Weight (Monoisotopic): 544.2165

AlogP: 6.24

#Rotatable Bonds: 18

Polar Surface Area: 116.95

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.80

CX LogD: 6.80

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.12

Np Likeness Score: 0.13

References

1. Salar U, Khan KM, Iqbal J, Ejaz SA, Hameed A, Al-Rashida M, Perveen S, Tahir MN..  (2017)  Coumarin sulfonates: New alkaline phosphatase inhibitors; in vitro and in silico studies.,  131  [PMID:28288318] [10.1016/j.ejmech.2017.03.003]

Source

Source(1):

• Scientific Literature