ID: ALA5076021

Max Phase: Preclinical

Molecular Formula: C74H114N18O16S2

Molecular Weight: 1575.97

Molecule Type: Unknown

Representations

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](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2

Standard InChI:  InChI=1S/C74H114N18O16S2/c1-9-41(5)57-70(105)87-53-38-109-110-39-54(68(103)90-59(44(8)94)71(106)79-43(7)60(95)85-52(37-93)66(101)89-58(42(6)10-2)73(108)92-33-21-29-56(92)72(107)91-32-20-28-55(91)69(104)88-57)86-62(97)48(27-19-31-78-74(76)77)80-61(96)47(26-17-18-30-75)81-63(98)49(34-40(3)4)82-64(99)50(35-45-22-13-11-14-23-45)83-65(100)51(84-67(53)102)36-46-24-15-12-16-25-46/h11-16,22-25,40-44,47-59,93-94H,9-10,17-21,26-39,75H2,1-8H3,(H,79,106)(H,80,96)(H,81,98)(H,82,99)(H,83,100)(H,84,102)(H,85,95)(H,86,97)(H,87,105)(H,88,104)(H,89,101)(H,90,103)(H4,76,77,78)/t41-,42-,43-,44+,47+,48-,49+,50+,51+,52-,53+,54-,55-,56-,57-,58-,59-/m0/s1

Standard InChI Key:  INKAZYHMWYNVRU-FVWJZLPFSA-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: 1575.97

Molecular Weight (Monoisotopic): 1574.8102

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