ID: ALA5075196

Max Phase: Preclinical

Molecular Formula: C77H110N20O17S2

Molecular Weight: 1651.98

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CCCNC(=N)N)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/C77H110N20O17S2/c1-5-7-27-49-65(104)87-50(29-18-33-83-77(80)81)74(113)96-34-20-31-58(96)71(110)94-61(43(3)6-2)72(111)93-55-41-115-116-42-56(69(108)95-62(44(4)98)73(112)90-52(37-46-23-13-9-14-24-46)67(106)88-51(66(105)86-49)36-45-21-11-8-12-22-45)92-64(103)48(28-17-32-82-76(78)79)85-59(99)40-84-63(102)53(39-60(100)101)89-70(109)57-30-19-35-97(57)75(114)54(91-68(55)107)38-47-25-15-10-16-26-47/h8-16,21-26,43-44,48-58,61-62,98H,5-7,17-20,27-42H2,1-4H3,(H,84,102)(H,85,99)(H,86,105)(H,87,104)(H,88,106)(H,89,109)(H,90,112)(H,91,107)(H,92,103)(H,93,111)(H,94,110)(H,95,108)(H,100,101)(H4,78,79,82)(H4,80,81,83)/t43-,44+,48-,49+,50+,51+,52+,53-,54-,55-,56-,57-,58-,61-,62-/m0/s1

Standard InChI Key:  ROIBLPDAKVZLFD-NTOYLDHZSA-N

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

Properties

Molecular Weight: 1651.98

Molecular Weight (Monoisotopic): 1650.7799

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