ID: ALA5088478

Max Phase: Preclinical

Molecular Formula: C85H139N27O18S2

Molecular Weight: 1891.35

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=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]([C@@H](C)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/C85H139N27O18S2/c1-8-48(6)67-80(128)104-57(26-18-36-96-85(92)93)82(130)112-37-19-27-64(112)79(127)103-54(23-13-15-33-87)70(118)105-58(38-46(2)3)74(122)100-53(22-12-14-32-86)71(119)109-63-45-132-131-44-62(77(125)102-56(73(121)110-67)25-17-35-95-84(90)91)108-72(120)55(24-16-34-94-83(88)89)101-75(123)59(39-47(4)5)106-76(124)61(40-50-20-10-9-11-21-50)99-66(116)43-97-65(115)42-98-69(117)60(41-51-28-30-52(114)31-29-51)107-81(129)68(49(7)113)111-78(63)126/h9-11,20-21,28-31,46-49,53-64,67-68,113-114H,8,12-19,22-27,32-45,86-87H2,1-7H3,(H,97,115)(H,98,117)(H,99,116)(H,100,122)(H,101,123)(H,102,125)(H,103,127)(H,104,128)(H,105,118)(H,106,124)(H,107,129)(H,108,120)(H,109,119)(H,110,121)(H,111,126)(H4,88,89,94)(H4,90,91,95)(H4,92,93,96)/t48-,49+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,67-,68-/m0/s1

Standard InChI Key:  LRACDHIZEVCSCO-MRTNJWGBSA-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: 1891.35

Molecular Weight (Monoisotopic): 1890.0233

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