Helianorphin-3

ID: ALA5079877

PubChem CID: 166628277

Max Phase: Preclinical

Molecular Formula: C78H114N24O18S2

Molecular Weight: 1740.05

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](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/C78H114N24O18S2/c1-5-43(4)63-74(119)100-57-41-122-121-40-56(99-66(111)48(20-12-28-85-76(79)80)91-61(106)39-90-65(110)54(36-62(107)108)97-73(118)58-23-15-31-102(58)75(120)55(98-72(57)117)35-45-18-10-7-11-19-45)71(116)96-52(34-46-24-26-47(103)27-25-46)64(109)89-37-59(104)88-38-60(105)92-53(33-44-16-8-6-9-17-44)70(115)95-51(32-42(2)3)69(114)94-49(21-13-29-86-77(81)82)67(112)93-50(68(113)101-63)22-14-30-87-78(83)84/h6-11,16-19,24-27,42-43,48-58,63,103H,5,12-15,20-23,28-41H2,1-4H3,(H,88,104)(H,89,109)(H,90,110)(H,91,106)(H,92,105)(H,93,112)(H,94,114)(H,95,115)(H,96,116)(H,97,118)(H,98,117)(H,99,111)(H,100,119)(H,101,113)(H,107,108)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)/t43-,48-,49-,50-,51-,52+,53-,54+,55+,56-,57-,58+,63-/m0/s1

Standard InChI Key: FLGXLGYYBCCTEZ-JVIFUBOQSA-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: 1740.05	Molecular Weight (Monoisotopic): 1738.8184	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-3

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source