Ethyl N,N'-Sulfinyl-Bis[2-(4-Phenoxyphenoxy)Ethyl Carbarnate]

ID: ALA2268829

Chembl Id: CHEMBL2268829

Cas Number: 115687-61-1

PubChem CID: 189316

Max Phase: Preclinical

Molecular Formula: C34H36N2O9S

Molecular Weight: 648.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)N(CCOc1ccc(Oc2ccccc2)cc1)[S+]([O-])N(CCOc1ccc(Oc2ccccc2)cc1)C(=O)OCC

Standard InChI:  InChI=1S/C34H36N2O9S/c1-3-40-33(37)35(23-25-42-27-15-19-31(20-16-27)44-29-11-7-5-8-12-29)46(39)36(34(38)41-4-2)24-26-43-28-17-21-32(22-18-28)45-30-13-9-6-10-14-30/h5-22H,3-4,23-26H2,1-2H3

Standard InChI Key:  HCURRXLEKQOBKA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2268829

   6-Oxa-3-thia-2,4-diazaoctanoic acid, 5-oxo-2,4-bis(2-(4-phenoxyphenoxy)ethyl)-, ethyl ester, 3-oxide

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: 648.73

Molecular Weight (Monoisotopic): 648.2142

AlogP: 7.22

#Rotatable Bonds: 16

Polar Surface Area: 119.06

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.79

CX Basic pKa:

CX LogP: 5.82

CX LogD: 5.82

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.12

Np Likeness Score: -0.40

References

1. Ujváry I, Matolcsy G, Bélai I, Szurdoki F, Bauer K, Varjas L, Kramer KJ..  (1996)  Projuvenoids: synthesis and biological evaluation of sulfenylated, sulfinylated, and sulfonylated carbamates.,  32  (3): [PMID:8756313] [10.1002/(sici)1520-6327(1996)32:3/4<659::aid-arch37>3.3.co;2-w]

Source

Source(1):

• Scientific Literature