4-Methyl-2-oxo-2H-chromene-7,8-diyl bis(2,5-dichlorobenzenesulfonate)

ID: ALA4087225

PubChem CID: 137642465

Max Phase: Preclinical

Molecular Formula: C22H12Cl4O8S2

Molecular Weight: 610.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)oc2c(OS(=O)(=O)c3cc(Cl)ccc3Cl)c(OS(=O)(=O)c3cc(Cl)ccc3Cl)ccc12

Standard InChI:  InChI=1S/C22H12Cl4O8S2/c1-11-8-20(27)32-21-14(11)4-7-17(33-35(28,29)18-9-12(23)2-5-15(18)25)22(21)34-36(30,31)19-10-13(24)3-6-16(19)26/h2-10H,1H3

Standard InChI Key:  XTKWMTSRBFEQAT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    6.3931  -11.0403    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9881  -10.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5645   -8.5888    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5761  -11.8557    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 31 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4087225

   ---

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: 610.28

Molecular Weight (Monoisotopic): 607.8728

AlogP: 6.25

#Rotatable Bonds: 6

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: 6.93

CX LogD: 6.93

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.19

Np Likeness Score: -0.52

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