| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4871862
Max Phase: Preclinical
Molecular Formula: C142H220N38O41S6
Molecular Weight: 3307.95
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)O)[C@@H](C)CC)C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)CSSC[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CO)C(=O)N3)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N2
Standard InChI: InChI=1S/C142H220N38O41S6/c1-15-73(12)111-134(213)153-57-104(189)155-94-64-223-222-63-80(145)114(193)151-56-103(188)154-84(44-45-106(191)192)118(197)164-91(60-182)125(204)169-98-68-227-224-65-95(168-126(205)92(61-183)167-128(94)207)129(208)158-81(35-24-26-46-143)116(195)162-89(55-102(147)187)122(201)156-82(36-25-27-47-144)119(198)173-109(71(8)9)136(215)171-97(131(210)160-86(53-78-40-42-79(185)43-41-78)120(199)157-83(37-28-48-150-142(148)149)117(196)161-88(54-101(146)186)115(194)152-58-105(190)172-107(69(4)5)137(216)178-113(75(14)17-3)140(219)180-50-30-39-100(180)141(220)221)67-226-225-66-96(130(209)159-85(51-76-31-20-18-21-32-76)121(200)165-90(59-181)124(203)166-93(62-184)127(206)174-110(72(10)11)138(217)176-111)170-133(212)99-38-29-49-179(99)139(218)112(74(13)16-2)177-123(202)87(52-77-33-22-19-23-34-77)163-135(214)108(70(6)7)175-132(98)211/h18-23,31-34,40-43,69-75,80-100,107-113,181-185H,15-17,24-30,35-39,44-68,143-145H2,1-14H3,(H2,146,186)(H2,147,187)(H,151,193)(H,152,194)(H,153,213)(H,154,188)(H,155,189)(H,156,201)(H,157,199)(H,158,208)(H,159,209)(H,160,210)(H,161,196)(H,162,195)(H,163,214)(H,164,197)(H,165,200)(H,166,203)(H,167,207)(H,168,205)(H,169,204)(H,170,212)(H,171,215)(H,172,190)(H,173,198)(H,174,206)(H,175,211)(H,176,217)(H,177,202)(H,178,216)(H,191,192)(H,220,221)(H4,148,149,150)/t73-,74-,75-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97+,98-,99-,100-,107-,108-,109-,110-,111-,112-,113-/m0/s1
Standard InChI Key: JMOHNHZGTKZCJN-WIPMTBMDSA-N
Associated Targets(non-human)
Kappa opioid receptor 991 Activities
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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 3307.95 | Molecular Weight (Monoisotopic): 3305.4622 | 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, Nasrollahi-Shirazi S, Gattringer J, Emser FS, Freissmuth M, Gruber CW.. (2021) Plant-Derived Cyclotides Modulate κ-Opioid Receptor Signaling., 84 (8.0): [PMID:34308635] [10.1021/acs.jnatprod.1c00301] |
Source
Source(1):