DrugBank: (2S,5R,8S,11R,12S,15S,18S,19S,E)-8-ISOBUTYL-18-((5S,6S)-6-METHOXY-3,5-DIMETHYL-7-PHENYLHEPTYL)-1,2,5,12,15,19-HEXAMETHYL-3,6,9,13,16,20,25-HEPTAOXO-1,4,7,10,14,17,21-HEPTAAZACYCLOPENTACOS-21-ENE-11,22-DICARBOXYLIC ACID (DB04675)

targets (1)

Identification

Name

(2S,5R,8S,11R,12S,15S,18S,19S,E)-8-ISOBUTYL-18-((5S,6S)-6-METHOXY-3,5-DIMETHYL-7-PHENYLHEPTYL)-1,2,5,12,15,19-HEXAMETHYL-3,6,9,13,16,20,25-HEPTAOXO-1,4,7,10,14,17,21-HEPTAAZACYCLOPENTACOS-21-ENE-11,22-DICARBOXYLIC ACID

Accession Number

DB04675

Type

small molecule

Groups

experimental

Description

Not Available

Structure

Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure

Synonyms

Not Available

Salts

Not Available

Brand names

Not Available

Brand mixtures

Not Available

Categories

Not Available

CAS number

Not Available

Weight

Average: 914.0956
Monoisotopic: 913.516070771

Chemical Formula

C₄₆H₇₁N₇O₁₂

InChI Key

InChIKey=QFLFLIKKNNTVJN-ZJYBNNGWSA-N

InChI

InChI=1S/C46H71N7O12/c1-24(2)21-35-44(60)52-38(46(63)64)28(6)40(56)47-29(7)41(57)49-33(18-17-25(3)22-26(4)36(65-11)23-32-15-13-12-14-16-32)27(5)39(55)50-34(45(61)62)19-20-37(54)53(10)31(9)43(59)48-30(8)42(58)51-35/h12-16,24-31,33,35-36,38H,17-23H2,1-11H3,(H,47,56)(H,48,59)(H,49,57)(H,51,58)(H,52,60)(H,61,62)(H,63,64)/b50-34+/t25-,26+,27+,28+,29+,30-,31+,33+,35+,36+,38-/m1/s1

Plain Text

IUPAC Name

(2S,5R,8S,11R,12S,15S,18S,19S,21E)-18-[(3R,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,2,5,12,15,19-hexamethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacos-21-ene-11,22-dicarboxylic acid

SMILES

CO[C@@H](CC1=CC=CC=C1)[C@@H](C)C[C@H](C)CC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)CC\C(=N/C(=O)[C@H]1C)C(O)=O)C(O)=O

Plain Text

Mass Spec

Not Available

Taxonomy

Kingdom

Not Available

Classes

Not Available

Substructures

Not Available

Pharmacology

Indication

Not Available

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

Toxicity

Not Available

Affected organisms

Not Available

Pathways

Not Available

Pharmacoeconomics

Manufacturers

Not Available

Packagers

Not Available

Dosage forms

Not Available

Prices

Not Available

Patents

Not Available

Properties

State

solid

Experimental Properties

Not Available

Predicted Properties

Property	Value	Source
water solubility	6.39e-03 g/l	ALOGPS
logP	2.25	ALOGPS
logP	2.68	ChemAxon
logS	-5.2	ALOGPS
pKa (strongest acidic)	2.9	ChemAxon
physiological charge	-2	ChemAxon
hydrogen acceptor count	13	ChemAxon
hydrogen donor count	7	ChemAxon
polar surface area	279.07	ChemAxon
rotatable bond count	13	ChemAxon
refractivity	237.49	ChemAxon
polarizability	98.18	ChemAxon

References

Synthesis Reference

Not Available

General Reference

Not Available

External Links

Resource	Link
PubChem Compound	46937013
PubChem Substance	46505619
HET	DLQ

ATC Codes

Not Available

AHFS Codes

Not Available

PDB Entries

Not Available

FDA label

Not Available

MSDS

Not Available

Interactions

Drug Interactions

Not Available

Food Interactions

Not Available

Targets
1. Serine/threonine-protein phosphatase PP1-gamma catalytic subunit Pharmacological action: unknown Protein phosphatase 1 (PP1) is essential for cell division, and participates in the regulation of glycogen metabolism, muscle contractility and protein synthesis. Involved in regulation of ionic conductances and long-term synaptic plasticity. May play an important role in dephosphorylating substrates such as the postsynaptic density-associated Ca(2+)/calmodulin dependent protein kinase II Organism class: human UniProt ID: P36873 Gene: PPP1CC Protein Sequence: FASTA Gene Sequence: FASTA SNPs: SNPJam Report

Targets

1. Serine/threonine-protein phosphatase PP1-gamma catalytic subunit

Pharmacological action: unknown

Protein phosphatase 1 (PP1) is essential for cell division, and participates in the regulation of glycogen metabolism, muscle contractility and protein synthesis. Involved in regulation of ionic conductances and long-term synaptic plasticity. May play an important role in dephosphorylating substrates such as the postsynaptic density-associated Ca(2+)/calmodulin dependent protein kinase II

Organism class: human
UniProt ID: P36873 Link_out

Gene: PPP1CC Link_out

Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

Comments

Drug created on September 11, 2007 11:49 / Updated on February 08, 2013 16:23