ID: ALA5070568

Max Phase: Preclinical

Molecular Formula: C116H192N34O25S2

Molecular Weight: 2527.16

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](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](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/C116H192N34O25S2/c1-12-65(8)90-108(170)137-77(37-26-50-128-116(124)125)111(173)148-51-27-38-85(148)106(168)135-73(33-19-22-46-118)96(158)138-78(54-63(4)5)100(162)133-72(32-18-21-45-117)98(160)142-84-62-177-176-61-83(143-109(171)91(66(9)13-2)145-107(169)86-39-28-52-149(86)112(174)87-40-29-53-150(87)113(175)92(67(10)14-3)146-103(165)82(60-151)141-97(159)74(34-20-23-47-119)136-110(172)93(68(11)152)147-105(84)167)104(166)140-80(57-70-41-43-71(153)44-42-70)94(156)130-58-88(154)129-59-89(155)131-81(56-69-30-16-15-17-31-69)102(164)139-79(55-64(6)7)101(163)134-75(35-24-48-126-114(120)121)95(157)132-76(99(161)144-90)36-25-49-127-115(122)123/h15-17,30-31,41-44,63-68,72-87,90-93,151-153H,12-14,18-29,32-40,45-62,117-119H2,1-11H3,(H,129,154)(H,130,156)(H,131,155)(H,132,157)(H,133,162)(H,134,163)(H,135,168)(H,136,172)(H,137,170)(H,138,158)(H,139,164)(H,140,166)(H,141,159)(H,142,160)(H,143,171)(H,144,161)(H,145,169)(H,146,165)(H,147,167)(H4,120,121,126)(H4,122,123,127)(H4,124,125,128)/t65-,66-,67-,68+,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,90-,91-,92-,93-/m0/s1

Standard InChI Key:  BGWQOYJXFXAQKJ-LRRCKAFZSA-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: 2527.16

Molecular Weight (Monoisotopic): 2525.4239

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