7,14-Dioxysulfonic acid-dibenzo[b,def]chrysene

ID: ALA1160038

Chembl Id: CHEMBL1160038

PubChem CID: 77107

Max Phase: Preclinical

Molecular Formula: C24H14O8S2

Molecular Weight: 494.50

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 7,14-Dioxysulfonic Acid-Dibenzo[B,Def]Chrysene | CHEMBL1160038|7,14-Dioxysulfonic acid-dibenzo[b,def]chrysene

Canonical SMILES:  O=S(=O)(O)Oc1c2ccccc2c2ccc3c(OS(=O)(=O)O)c4ccccc4c4ccc1c2c34

Standard InChI:  InChI=1S/C24H14O8S2/c25-33(26,27)31-23-17-7-3-1-5-13(17)15-9-11-20-22-16(10-12-19(23)21(15)22)14-6-2-4-8-18(14)24(20)32-34(28,29)30/h1-12H,(H,25,26,27)(H,28,29,30)

Standard InChI Key:  QIVXQJHLRHKUSL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1160038

   7,14-Dioxysulfonic acid-dibenzo[b,def]chrysene

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: 494.50

Molecular Weight (Monoisotopic): 494.0130

AlogP: 5.25

#Rotatable Bonds: 4

Polar Surface Area: 127.20

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: -1.73

CX Basic pKa: ┄

CX LogP: 4.71

CX LogD: -0.05

Aromatic Rings: 6

Heavy Atoms: 34

QED Weighted: 0.19

Np Likeness Score: 0.44

References

1. Sarmiento M, Wu L, Keng YF, Song L, Luo Z, Huang Z, Wu GZ, Yuan AK, Zhang ZY..  (2000)  Structure-based discovery of small molecule inhibitors targeted to protein tyrosine phosphatase 1B.,  43  (2): [PMID:10649970] [10.1021/jm990329z]

Source

Source(1):

• Scientific Literature