Ethyl N-[(n-Dodecyloxycarbonyl-Butylamino)Sulfenyl]-2-(4-Phenoxyphenoxy)Ethyl Carbamate

ID: ALA2268822

Chembl Id: CHEMBL2268822

Cas Number: 115687-64-4

PubChem CID: 189317

Max Phase: Preclinical

Molecular Formula: C34H52N2O6S

Molecular Weight: 616.87

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCOC(=O)N(CCCC)SN(CCOc1ccc(Oc2ccccc2)cc1)C(=O)OCC

Standard InChI:  InChI=1S/C34H52N2O6S/c1-4-7-9-10-11-12-13-14-15-19-28-41-34(38)35(26-8-5-2)43-36(33(37)39-6-3)27-29-40-30-22-24-32(25-23-30)42-31-20-17-16-18-21-31/h16-18,20-25H,4-15,19,26-29H2,1-3H3

Standard InChI Key:  GPQHYKZGJBJJBA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2268822

   6-Oxa-3-thia-2,4-diazaoctadecanoic acid, 4-butyl-5-oxo-2-(2-(4-phenoxyphenoxy)ethyl)-, ethyl ester

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: 616.87

Molecular Weight (Monoisotopic): 616.3546

AlogP: 10.04

#Rotatable Bonds: 23

Polar Surface Area: 77.54

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 10.37

CX LogD: 10.37

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.09

Np Likeness Score: -0.41

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