ID: ALA5087018

Max Phase: Preclinical

Molecular Formula: C107H168N34O23S2

Molecular Weight: 2362.87

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](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/C107H168N34O23S2/c1-7-61(6)86-101(162)131-71(33-21-45-121-107(116)117)102(163)140-46-22-34-80(140)99(160)130-68(29-15-17-41-109)91(152)132-72(48-59(2)3)94(155)128-67(28-14-16-40-108)92(153)138-79-58-166-165-57-78(137-89(150)66(30-18-42-118-104(110)111)125-84(145)56-124-88(149)76(53-85(146)147)135-100(161)81-35-23-47-141(81)103(164)77(136-98(79)159)52-63-26-12-9-13-27-63)97(158)134-74(51-64-36-38-65(142)39-37-64)87(148)123-54-82(143)122-55-83(144)126-75(50-62-24-10-8-11-25-62)96(157)133-73(49-60(4)5)95(156)129-69(31-19-43-119-105(112)113)90(151)127-70(93(154)139-86)32-20-44-120-106(114)115/h8-13,24-27,36-39,59-61,66-81,86,142H,7,14-23,28-35,40-58,108-109H2,1-6H3,(H,122,143)(H,123,148)(H,124,149)(H,125,145)(H,126,144)(H,127,151)(H,128,155)(H,129,156)(H,130,160)(H,131,162)(H,132,152)(H,133,157)(H,134,158)(H,135,161)(H,136,159)(H,137,150)(H,138,153)(H,139,154)(H,146,147)(H4,110,111,118)(H4,112,113,119)(H4,114,115,120)(H4,116,117,121)/t61-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80+,81-,86-/m0/s1

Standard InChI Key:  FQZQZFVWNUMXKJ-KEMFWFQASA-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: 2362.87

Molecular Weight (Monoisotopic): 2361.2463

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