ID: ALA5091699

Max Phase: Preclinical

Molecular Formula: C115H185N37O22S2

Molecular Weight: 2502.12

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](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2

Standard InChI:  InChI=1S/C115H185N37O22S2/c1-8-10-37-72-94(158)135-76(42-26-51-130-113(122)123)97(161)143-80(57-66(5)6)101(165)139-75(41-25-50-129-112(120)121)95(159)136-77(43-27-52-131-114(124)125)99(163)150-91(67(7)9-2)108(172)141-78(44-28-53-132-115(126)127)109(173)151-54-29-45-87(151)106(170)140-74(39-21-23-48-117)96(160)142-79(56-65(3)4)100(164)138-73(38-20-22-47-116)98(162)149-86-64-176-175-63-85(104(168)145-82(59-69-33-16-12-17-34-69)103(167)144-81(102(166)137-72)58-68-31-14-11-15-32-68)148-93(157)71(40-24-49-128-111(118)119)134-89(153)62-133-92(156)83(61-90(154)155)146-107(171)88-46-30-55-152(88)110(174)84(147-105(86)169)60-70-35-18-13-19-36-70/h11-19,31-36,65-67,71-88,91H,8-10,20-30,37-64,116-117H2,1-7H3,(H,133,156)(H,134,153)(H,135,158)(H,136,159)(H,137,166)(H,138,164)(H,139,165)(H,140,170)(H,141,172)(H,142,160)(H,143,161)(H,144,167)(H,145,168)(H,146,171)(H,147,169)(H,148,157)(H,149,162)(H,150,163)(H,154,155)(H4,118,119,128)(H4,120,121,129)(H4,122,123,130)(H4,124,125,131)(H4,126,127,132)/t67-,71-,72+,73-,74-,75-,76+,77-,78-,79-,80-,81+,82+,83-,84-,85-,86-,87-,88-,91-/m0/s1

Standard InChI Key:  TYIBPAKJZPPWTH-GOYAWHKQSA-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: 2502.12

Molecular Weight (Monoisotopic): 2500.3936

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