Helianorphin-10

ID: ALA5081959

PubChem CID: 166630485

Max Phase: Preclinical

Molecular Formula: C77H110N18O17S2

Molecular Weight: 1623.97

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2

Standard InChI: InChI=1S/C77H110N18O17S2/c1-6-44(4)62-73(109)91-56-41-113-114-42-57(90-65(101)49(28-18-32-81-77(79)80)83-60(97)40-82-64(100)54(39-61(98)99)87-71(107)58-29-19-34-95(58)76(112)55(89-69(56)105)38-48-25-14-9-15-26-48)70(106)93-63(45(5)96)74(110)88-53(37-47-23-12-8-13-24-47)68(104)86-52(36-46-21-10-7-11-22-46)67(103)85-51(35-43(2)3)66(102)84-50(27-16-17-31-78)75(111)94-33-20-30-59(94)72(108)92-62/h7-15,21-26,43-45,49-59,62-63,96H,6,16-20,27-42,78H2,1-5H3,(H,82,100)(H,83,97)(H,84,102)(H,85,103)(H,86,104)(H,87,107)(H,88,110)(H,89,105)(H,90,101)(H,91,109)(H,92,108)(H,93,106)(H,98,99)(H4,79,80,81)/t44-,45+,49-,50+,51+,52+,53+,54-,55-,56-,57-,58-,59-,62-,63-/m0/s1

Standard InChI Key: VGHQURARGWZGAC-VOHFEYLYSA-N

Molfile:

 
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M  END

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	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: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1623.97	Molecular Weight (Monoisotopic): 1622.7738	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. Muratspahić E, Tomašević N, Koehbach J, Duerrauer L, Hadžić S, Castro J, Schober G, Sideromenos S, Clark RJ, Brierley SM, Craik DJ, Gruber CW.. (2021) Design of a Stable Cyclic Peptide Analgesic Derived from Sunflower Seeds that Targets the κ-Opioid Receptor for the Treatment of Chronic Abdominal Pain., 64 (13.0): [PMID:34162205] [10.1021/acs.jmedchem.1c00158]

Helianorphin-10

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source