ID: ALA5071625

Max Phase: Preclinical

Molecular Formula: C81H132N26O16S2

Molecular Weight: 1790.25

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCNC(=N)N)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)N[C@@H](CCCNC(=N)N)C(=O)N2

Standard InChI:  InChI=1S/C81H132N26O16S2/c1-7-47(6)65-77(122)100-55(25-17-35-92-81(88)89)78(123)107-36-18-26-62(107)76(121)99-52(22-12-14-32-83)68(113)101-56(37-45(2)3)71(116)97-51(21-11-13-31-82)69(114)104-60-43-124-125-44-61(75(120)106-65)105-70(115)54(24-16-34-91-80(86)87)96-67(112)53(23-15-33-90-79(84)85)98-72(117)57(38-46(4)5)102-73(118)59(39-48-19-9-8-10-20-48)95-64(110)42-93-63(109)41-94-66(111)58(103-74(60)119)40-49-27-29-50(108)30-28-49/h8-10,19-20,27-30,45-47,51-62,65,108H,7,11-18,21-26,31-44,82-83H2,1-6H3,(H,93,109)(H,94,111)(H,95,110)(H,96,112)(H,97,116)(H,98,117)(H,99,121)(H,100,122)(H,101,113)(H,102,118)(H,103,119)(H,104,114)(H,105,115)(H,106,120)(H4,84,85,90)(H4,86,87,91)(H4,88,89,92)/t47-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,65-/m0/s1

Standard InChI Key:  WEJHFJXWIBZZTQ-AHUOXLFJSA-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: 1790.25

Molecular Weight (Monoisotopic): 1788.9756

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