ID: ALA5093924

Max Phase: Preclinical

Molecular Formula: C87H138N24O20S2

Molecular Weight: 1904.34

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2

Standard InChI:  InChI=1S/C87H138N24O20S2/c1-10-47(6)67-81(127)105-62-45-133-132-44-61(104-82(128)68(48(7)11-2)107-80(126)63-27-20-36-110(63)84(130)64-28-21-37-111(64)85(131)69(49(8)12-3)108-77(123)60(43-112)103-73(119)54(24-16-17-33-88)100-83(129)70(50(9)113)109-79(62)125)78(124)102-58(40-52-29-31-53(114)32-30-52)71(117)96-41-65(115)95-42-66(116)97-59(39-51-22-14-13-15-23-51)76(122)101-57(38-46(4)5)75(121)99-55(25-18-34-93-86(89)90)72(118)98-56(74(120)106-67)26-19-35-94-87(91)92/h13-15,22-23,29-32,46-50,54-64,67-70,112-114H,10-12,16-21,24-28,33-45,88H2,1-9H3,(H,95,115)(H,96,117)(H,97,116)(H,98,118)(H,99,121)(H,100,129)(H,101,122)(H,102,124)(H,103,119)(H,104,128)(H,105,127)(H,106,120)(H,107,126)(H,108,123)(H,109,125)(H4,89,90,93)(H4,91,92,94)/t47-,48-,49-,50+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,67-,68-,69-,70-/m0/s1

Standard InChI Key:  ZHCABORQNXZEIL-CXLDYBBBSA-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: 1904.34

Molecular Weight (Monoisotopic): 1902.9961

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