ID: ALA5076021
PubChem CID: 166627093
Max Phase: Preclinical
Molecular Formula: C74H114N18O16S2
Molecular Weight: 1575.97
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@@H](NC1=O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
Standard InChI: InChI=1S/C74H114N18O16S2/c1-9-41(5)57-70(105)87-53-38-109-110-39-54(68(103)90-59(44(8)94)71(106)79-43(7)60(95)85-52(37-93)66(101)89-58(42(6)10-2)73(108)92-33-21-29-56(92)72(107)91-32-20-28-55(91)69(104)88-57)86-62(97)48(27-19-31-78-74(76)77)80-61(96)47(26-17-18-30-75)81-63(98)49(34-40(3)4)82-64(99)50(35-45-22-13-11-14-23-45)83-65(100)51(84-67(53)102)36-46-24-15-12-16-25-46/h11-16,22-25,40-44,47-59,93-94H,9-10,17-21,26-39,75H2,1-8H3,(H,79,106)(H,80,96)(H,81,98)(H,82,99)(H,83,100)(H,84,102)(H,85,95)(H,86,97)(H,87,105)(H,88,104)(H,89,101)(H,90,103)(H4,76,77,78)/t41-,42-,43-,44+,47+,48-,49+,50+,51+,52-,53+,54-,55-,56-,57-,58-,59-/m0/s1
Standard InChI Key: INKAZYHMWYNVRU-FVWJZLPFSA-N
Molfile:
RDKit 2D
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M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 1575.97 | Molecular Weight (Monoisotopic): 1574.8102 | 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: ┄ |
| 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(1):