(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)-5-guanidino-2-((R)-5-guanidino-2-((S)-1-(4-methoxybenzoyl)pyrrolidine-2-carboxamido)pentanamido)pentanamido)pentanediamide

ID: ALA5283811

Max Phase: Preclinical

Molecular Formula: C48H76N16O11S3

Molecular Weight: 1149.44

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: COc1ccc(C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H]2CSSC[C@@H](C(N)=O)NC2=O)cc1

Standard InChI: InChI=1S/C48H76N16O11S3/c1-75-28-15-13-27(14-16-28)46(74)64-21-7-12-36(64)45(73)59-30(11-6-20-56-48(53)54)40(68)57-29(10-5-19-55-47(51)52)39(67)58-31(17-18-37(49)65)41(69)61-33(23-76)43(71)60-32(22-26-8-3-2-4-9-26)42(70)63-35-25-78-77-24-34(38(50)66)62-44(35)72/h13-16,26,29-36,76H,2-12,17-25H2,1H3,(H2,49,65)(H2,50,66)(H,57,68)(H,58,67)(H,59,73)(H,60,71)(H,61,69)(H,62,72)(H,63,70)(H4,51,52,55)(H4,53,54,56)/t29-,30-,31+,32+,33+,34+,35+,36+/m1/s1

Standard InChI Key: YCYVHVTWBCRXQL-DEQRPJDESA-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: 1149.44	Molecular Weight (Monoisotopic): 1148.5042	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)-5-guanidino-2-((R)-5-guanidino-2-((S)-1-(4-methoxybenzoyl)pyrrolidine-2-carboxamido)pentanamido)pentanamido)pentanediamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source