ID: ALA5077697

Max Phase: Preclinical

Molecular Formula: C121H202N36O24S2

Molecular Weight: 2609.31

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)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)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)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/C121H202N36O24S2/c1-14-18-40-75-97(161)137-79(44-30-53-133-119(126)127)100(164)145-83(60-67(7)8)104(168)141-78(43-29-52-132-118(124)125)98(162)138-80(45-31-54-134-120(128)129)102(166)151-92(68(9)15-2)112(176)143-81(46-32-55-135-121(130)131)115(179)155-56-33-47-89(155)110(174)142-77(42-26-28-51-123)99(163)144-82(59-66(5)6)103(167)140-76(41-25-27-50-122)101(165)149-88-65-183-182-64-87(108(172)147-85(62-74-38-23-20-24-39-74)106(170)146-84(105(169)139-75)61-73-36-21-19-22-37-73)150-113(177)93(69(10)16-3)152-111(175)90-48-34-57-156(90)116(180)91-49-35-58-157(91)117(181)94(70(11)17-4)153-107(171)86(63-158)148-96(160)71(12)136-114(178)95(72(13)159)154-109(88)173/h19-24,36-39,66-72,75-95,158-159H,14-18,25-35,40-65,122-123H2,1-13H3,(H,136,178)(H,137,161)(H,138,162)(H,139,169)(H,140,167)(H,141,168)(H,142,174)(H,143,176)(H,144,163)(H,145,164)(H,146,170)(H,147,172)(H,148,160)(H,149,165)(H,150,177)(H,151,166)(H,152,175)(H,153,171)(H,154,173)(H4,124,125,132)(H4,126,127,133)(H4,128,129,134)(H4,130,131,135)/t68-,69-,70-,71-,72+,75+,76-,77-,78-,79+,80-,81-,82-,83-,84+,85+,86-,87-,88+,89-,90-,91-,92-,93-,94-,95-/m0/s1

Standard InChI Key:  SYHXQBQIUCAPNS-YSTWUKKISA-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: 2609.31

Molecular Weight (Monoisotopic): 2607.5134

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]

2. 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