ID: ALA5081959

Max Phase: Preclinical

Molecular Formula: C77H110N18O17S2

Molecular Weight: 1623.97

Molecule Type: Unknown

Representations

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

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: 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]

Source

Source(1):

• Scientific Literature