NAV

SCY-635

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
SCY-635
DrugBank Accession Number
DB12451
Background

SCY-635 has been investigated for the treatment of Chronic Hepatitis C and Hepatitis C Infection.

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 1321.82
Monoisotopic: 1320.881853146
Chemical Formula
C66H120N12O13S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as cyclosporins. These are cyclic depsipeptides containing the cyclosporin backbone.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Peptidomimetics
Sub Class
Peptoid-peptide hybrids
Direct Parent
Cyclosporins
Alternative Parents
Oligopeptides / Macrolactams / Alpha amino acids and derivatives / Tertiary carboxylic acid amides / Tertiary alcohols / Trialkylamines / Secondary carboxylic acid amides / Secondary alcohols / Lactams / Thiohemiaminal derivatives
show 7 more
Substituents
Alcohol / Aliphatic heteromonocyclic compound / Alpha-amino acid or derivatives / Alpha-oligopeptide / Amine / Amino acid or derivatives / Azacycle / Carbonyl group / Carboxamide group / Carboxylic acid derivative
show 22 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
WSU5343074
CAS number
210759-10-7
InChI Key
AQHMBDAHQGYLIU-XNFHFXFQSA-N
InChI
InChI=1S/C66H120N12O13S/c1-27-29-30-42(13)53(79)52-57(83)69-45(28-2)59(85)78(26)65(92-32-31-71(18)19)64(90)75(23)49(36-66(16,17)91)56(82)70-50(40(9)10)62(88)72(20)46(33-37(3)4)55(81)67-43(14)54(80)68-44(15)58(84)73(21)47(34-38(5)6)60(86)74(22)48(35-39(7)8)61(87)76(24)51(41(11)12)63(89)77(52)25/h27,29,37-53,65,79,91H,28,30-36H2,1-26H3,(H,67,81)(H,68,80)(H,69,83)(H,70,82)/b29-27+/t42-,43+,44-,45+,46+,47+,48+,49+,50+,51+,52+,53-,65-/m1/s1
IUPAC Name
(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-27-{[2-(dimethylamino)ethyl]sulfanyl}-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone
SMILES
CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)(C)O)N(C)C(=O)[C@@H](SCCN(C)C)N(C)C1=O)C(C)C

References

General References
Not Available
PubChem Compound
6479267
PubChem Substance
347828692
ChemSpider
4980198
BindingDB
50136473
ChEMBL
CHEMBL1269597

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentHepatitis C Infections1
1CompletedTreatmentChronic Hepatitis C Virus (HCV) Infection1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00597 mg/mLALOGPS
logP3.93ALOGPS
logP3Chemaxon
logS-5.4ALOGPS
pKa (Strongest Acidic)11.8Chemaxon
pKa (Strongest Basic)8.32Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count14Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area302.27 Å2Chemaxon
Rotatable Bond Count19Chemaxon
Refractivity359.13 m3·mol-1Chemaxon
Polarizability145.37 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0029000000-04e6deeefd647acd233f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00l2-0094000000-0e4b5e6d7f8cc01f451b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0h9r-1092000000-9358e9ceb79adc1ba600
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001r-0790000000-22ad2f01428eacab65ce
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-1790000000-5dbb7aa5457b85a63e0e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00ec-9170000000-8f0d2a1cd1ebdae7fe98
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-371.37164
predicted
DeepCCS 1.0 (2019)
[M+H]+373.02487
predicted
DeepCCS 1.0 (2019)
[M+Na]+379.1817
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:26 / Updated at June 12, 2020 16:53