(S)-2-((R)-2-((R)-2-((S)-1-benzoylpyrrolidine-2-carboxamido)-5-guanidinopentanamido)-5-guanidinopentanamido)-N1-((S)-1-((4R,7R)-4-carbamoyl-8,8-dimethyl-6-oxo-1,2,5-dithiazocan-7-ylamino)-3-cyclohexyl-1-oxopropan-2-yl)pentanediamide

ID: ALA5286045

Max Phase: Preclinical

Molecular Formula: C46H73N15O9S2

Molecular Weight: 1044.32

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC1(C)SSC[C@@H](C(N)=O)NC(=O)[C@H]1NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1

Standard InChI: InChI=1S/C46H73N15O9S2/c1-46(2)35(42(69)59-32(36(48)63)25-71-72-46)60-40(67)31(24-26-12-5-3-6-13-26)58-39(66)30(19-20-34(47)62)56-37(64)28(16-9-21-53-44(49)50)55-38(65)29(17-10-22-54-45(51)52)57-41(68)33-18-11-23-61(33)43(70)27-14-7-4-8-15-27/h4,7-8,14-15,26,28-33,35H,3,5-6,9-13,16-25H2,1-2H3,(H2,47,62)(H2,48,63)(H,55,65)(H,56,64)(H,57,68)(H,58,66)(H,59,69)(H,60,67)(H4,49,50,53)(H4,51,52,54)/t28-,29-,30+,31+,32+,33+,35-/m1/s1

Standard InChI Key: IUYJJVLYMDSHNJ-ABGSUWOOSA-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: 1044.32	Molecular Weight (Monoisotopic): 1043.5157	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)-2-((R)-2-((R)-2-((S)-1-benzoylpyrrolidine-2-carboxamido)-5-guanidinopentanamido)-5-guanidinopentanamido)-N1-((S)-1-((4R,7R)-4-carbamoyl-8,8-dimethyl-6-oxo-1,2,5-dithiazocan-7-ylamino)-3-cyclohexyl-1-oxopropan-2-yl)pentanediamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source