Helianorphin-7

ID: ALA5083929

PubChem CID: 166628403

Max Phase: Preclinical

Molecular Formula: C72H108N18O18S2

Molecular Weight: 1577.90

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2

Standard InChI:  InChI=1S/C72H108N18O18S2/c1-9-38(5)56-68(105)85-50-35-109-110-36-51(66(103)88-58(41(8)92)69(106)78-40(7)59(96)83-49(34-91)64(101)87-57(39(6)10-2)71(108)90-28-16-21-53(90)70(107)89-27-15-20-52(89)67(104)86-56)84-61(98)45(19-14-26-75-72(73)74)80-62(99)46(29-37(3)4)81-63(100)48(30-42-17-12-11-13-18-42)79-55(95)33-76-54(94)32-77-60(97)47(82-65(50)102)31-43-22-24-44(93)25-23-43/h11-13,17-18,22-25,37-41,45-53,56-58,91-93H,9-10,14-16,19-21,26-36H2,1-8H3,(H,76,94)(H,77,97)(H,78,106)(H,79,95)(H,80,99)(H,81,100)(H,82,102)(H,83,96)(H,84,98)(H,85,105)(H,86,104)(H,87,101)(H,88,103)(H4,73,74,75)/t38-,39-,40-,41+,45-,46-,47-,48-,49-,50-,51-,52-,53-,56-,57-,58-/m0/s1

Standard InChI Key:  HKIVWAQNAPYFSW-MWGVUHELSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5083929

   ---

Molecule Features

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: 1577.90

Molecular Weight (Monoisotopic): 1576.7530

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]

Source

Source(1):

• Scientific Literature