Helianorphin-5

ID: ALA5080221

PubChem CID: 166629738

Max Phase: Preclinical

Molecular Formula: C72H102N20O17S2

Molecular Weight: 1583.87

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](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)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/C72H102N20O17S2/c1-5-40(4)59-69(108)90-53-38-111-110-37-52(89-62(101)45(19-12-26-77-71(73)74)82-57(96)36-81-61(100)50(33-58(97)98)87-68(107)54-21-14-28-92(54)70(109)51(88-67(53)106)32-42-17-10-7-11-18-42)66(105)86-48(31-43-22-24-44(93)25-23-43)60(99)80-34-55(94)79-35-56(95)83-49(30-41-15-8-6-9-16-41)65(104)85-47(29-39(2)3)64(103)84-46(63(102)91-59)20-13-27-78-72(75)76/h6-11,15-18,22-25,39-40,45-54,59,93H,5,12-14,19-21,26-38H2,1-4H3,(H,79,94)(H,80,99)(H,81,100)(H,82,96)(H,83,95)(H,84,103)(H,85,104)(H,86,105)(H,87,107)(H,88,106)(H,89,101)(H,90,108)(H,91,102)(H,97,98)(H4,73,74,77)(H4,75,76,78)/t40-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,59-/m0/s1

Standard InChI Key: SUOVMJKUHXOAHT-ACKLJAQFSA-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: 1583.87	Molecular Weight (Monoisotopic): 1582.7173	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-5

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source