11-[2-(2-Phenyl-ethenesulfonylamino)-ethylsulfanyl]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid

ID: ALA324364

Chembl Id: CHEMBL324364

PubChem CID: 10480363

Max Phase: Preclinical

Molecular Formula: C25H23NO5S2

Molecular Weight: 481.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)/C=C/c1ccccc1)c1ccccc1CO2

Standard InChI:  InChI=1S/C25H23NO5S2/c27-25(28)19-10-11-23-22(16-19)24(21-9-5-4-8-20(21)17-31-23)32-14-13-26-33(29,30)15-12-18-6-2-1-3-7-18/h1-12,15-16,24,26H,13-14,17H2,(H,27,28)/b15-12+

Standard InChI Key:  QTZKOUSSPHZWGR-NTCAYCPXSA-N

Alternative Forms

1. Parent:

   

   ALA324364

   11-[2-(2-Phenyl-ethenesulfonylamino)-ethylsulfanyl]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid

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: 481.60

Molecular Weight (Monoisotopic): 481.1018

AlogP: 4.69

#Rotatable Bonds: 8

Polar Surface Area: 92.70

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.31

CX Basic pKa: ┄

CX LogP: 4.37

CX LogD: 1.41

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.45

Np Likeness Score: -0.43

References

1. Ohshima E, Takami H, Sato H, Obase H, Miki I, Ishii A, Karasawa A, Kubo K..  (1992)  Non-prostanoid thromboxane A2 receptor antagonists with a dibenzoxepin ring system. 1.,  35  (18): [PMID:1388207] [10.1021/jm00096a016]

2. Ohshima E, Takami H, Sato H, Obase H, Miki I, Ishii A, Karasawa A, Kubo K..  (1992)  Non-prostanoid thromboxane A2 receptor antagonists with a dibenzoxepin ring system. 1.,  35  (18): [PMID:1388207] [10.1021/jm00096a016]

3. Ohshima E, Takami H, Sato H, Obase H, Miki I, Ishii A, Karasawa A, Kubo K..  (1992)  Non-prostanoid thromboxane A2 receptor antagonists with a dibenzoxepin ring system. 1.,  35  (18): [PMID:1388207] [10.1021/jm00096a016]

4. Ohshima E, Takami H, Sato H, Obase H, Miki I, Ishii A, Karasawa A, Kubo K..  (1992)  Non-prostanoid thromboxane A2 receptor antagonists with a dibenzoxepin ring system. 1.,  35  (18): [PMID:1388207] [10.1021/jm00096a016]

5. Ohshima E, Takami H, Sato H, Obase H, Miki I, Ishii A, Karasawa A, Kubo K..  (1992)  Non-prostanoid thromboxane A2 receptor antagonists with a dibenzoxepin ring system. 1.,  35  (18): [PMID:1388207] [10.1021/jm00096a016]

6. Ohshima E, Takami H, Sato H, Obase H, Miki I, Ishii A, Karasawa A, Kubo K..  (1992)  Non-prostanoid thromboxane A2 receptor antagonists with a dibenzoxepin ring system. 1.,  35  (18): [PMID:1388207] [10.1021/jm00096a016]

Source

Source(1):

• Scientific Literature