Ethyl N-[(n-Benzoyloxycarbonyl-Heptadecylamino)Sulfenyl]-2-(4-Phenoxyphenoxy)Ethyl Carbamate

ID: ALA2268821

Chembl Id: CHEMBL2268821

PubChem CID: 76319572

Max Phase: Preclinical

Molecular Formula: C42H60N2O6S

Molecular Weight: 721.02

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCCN(SN(CCOc1ccc(Oc2ccccc2)cc1)C(=O)OCC)C(=O)OCc1ccccc1

Standard InChI:  InChI=1S/C42H60N2O6S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-24-33-43(42(46)49-36-37-25-20-18-21-26-37)51-44(41(45)47-4-2)34-35-48-38-29-31-40(32-30-38)50-39-27-22-19-23-28-39/h18-23,25-32H,3-17,24,33-36H2,1-2H3

Standard InChI Key:  UHDFJELQOXNCTK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2268821

   benzyl N-[ethoxycarbonyl-[2-(4-phenoxyphenoxy)ethyl]amino]sulfanyl-N-heptadecylcarbamate

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: 721.02

Molecular Weight (Monoisotopic): 720.4172

AlogP: 12.39

#Rotatable Bonds: 27

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: 12.99

CX LogD: 12.99

Aromatic Rings: 3

Heavy Atoms: 51

QED Weighted: 0.06

Np Likeness Score: -0.36

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