(S)-N1-((R)-1-((S)-1-((4R,7R)-4-carbamoyl-6-oxo-1,2,5-dithiazocan-7-ylamino)-3-cyclohexyl-1-oxopropan-2-ylamino)-3-mercapto-1-oxopropan-2-yl)-2-((R)-2-((R)-2-((S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamido)-5-guanidinopentanamido)-5-guanidinopentanamido)pentanediamide

ID: ALA5285730

Max Phase: Preclinical

Molecular Formula: C47H72Cl2N16O10S3

Molecular Weight: 1188.30

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)c1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O

Standard InChI: InChI=1S/C47H72Cl2N16O10S3/c48-26-13-12-25(20-27(26)49)45(75)65-18-6-11-35(65)44(74)60-29(10-5-17-57-47(54)55)39(69)58-28(9-4-16-56-46(52)53)38(68)59-30(14-15-36(50)66)40(70)62-32(21-76)42(72)61-31(19-24-7-2-1-3-8-24)41(71)64-34-23-78-77-22-33(37(51)67)63-43(34)73/h12-13,20,24,28-35,76H,1-11,14-19,21-23H2,(H2,50,66)(H2,51,67)(H,58,69)(H,59,68)(H,60,74)(H,61,72)(H,62,70)(H,63,73)(H,64,71)(H4,52,53,56)(H4,54,55,57)/t28-,29-,30+,31+,32+,33+,34+,35+/m1/s1

Standard InChI Key: VXPBKBZDEOPSBE-PTXZYOPASA-N

Molfile:

 
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M  END

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type:	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1188.30	Molecular Weight (Monoisotopic): 1186.4157	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

References

1. Brust A, Croker DE, Colless B, Ragnarsson L, Andersson Å, Jain K, Garcia-Caraballo S, Castro J, Brierley SM, Alewood PF, Lewis RJ.. (2016) Conopeptide-Derived κ-Opioid Agonists (Conorphins): Potent, Selective, and Metabolic Stable Dynorphin A Mimetics with Antinociceptive Properties., 59 (6): [PMID:26859603] [10.1021/acs.jmedchem.5b00911]

(S)-N1-((R)-1-((S)-1-((4R,7R)-4-carbamoyl-6-oxo-1,2,5-dithiazocan-7-ylamino)-3-cyclohexyl-1-oxopropan-2-ylamino)-3-mercapto-1-oxopropan-2-yl)-2-((R)-2-((R)-2-((S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamido)-5-guanidinopentanamido)-5-guanidinopentanamido)pentanediamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source