4-Methyl-2-oxo-2H-chromene-7,8-diyl bis(4-propyl benzenesulfonate)

ID: ALA4101742

PubChem CID: 137661251

Max Phase: Preclinical

Molecular Formula: C28H28O8S2

Molecular Weight: 556.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCc1ccc(S(=O)(=O)Oc2ccc3c(C)cc(=O)oc3c2OS(=O)(=O)c2ccc(CCC)cc2)cc1

Standard InChI:  InChI=1S/C28H28O8S2/c1-4-6-20-8-12-22(13-9-20)37(30,31)35-25-17-16-24-19(3)18-26(29)34-27(24)28(25)36-38(32,33)23-14-10-21(7-5-2)11-15-23/h8-18H,4-7H2,1-3H3

Standard InChI Key:  NNBIFSZWBYQILY-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4101742

   ---

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: 556.66

Molecular Weight (Monoisotopic): 556.1226

AlogP: 5.54

#Rotatable Bonds: 10

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: 7.32

CX LogD: 7.32

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.18

Np Likeness Score: -0.14

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