| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1170657
Max Phase: Preclinical
Molecular Formula: C139H219N37O41S6
Molecular Weight: 3256.90
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=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]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CO)C(=O)N4)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC3=O)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/C139H219N37O41S6/c1-17-71(14)108-136(215)162-88(58-179)121(200)160-89(59-180)124(203)170-105(68(8)9)132(211)157-81(48-66(4)5)111(190)146-54-100(184)150-91-61-219-218-60-90-113(192)148-53-99(183)149-80(41-42-102(186)187)116(195)159-86(56-177)122(201)164-94-64-222-220-62-92(163-123(202)87(57-178)161-125(91)204)126(205)153-77(32-23-25-43-140)114(193)155-84(51-98(142)182)119(198)151-78(33-24-26-44-141)117(196)169-107(70(12)13)134(213)167-93(63-221-223-65-95(129(208)172-108)166-131(210)97-36-29-46-175(97)137(216)109(72(15)18-2)173-120(199)83(49-74-30-21-20-22-31-74)158-133(212)106(69(10)11)171-128(94)207)127(206)154-82(50-75-37-39-76(181)40-38-75)118(197)152-79(34-27-45-145-139(143)144)115(194)156-85(52-103(188)189)112(191)147-55-101(185)168-104(67(6)7)135(214)174-110(73(16)19-3)138(217)176-47-28-35-96(176)130(209)165-90/h20-22,30-31,37-40,66-73,77-97,104-110,177-181H,17-19,23-29,32-36,41-65,140-141H2,1-16H3,(H2,142,182)(H,146,190)(H,147,191)(H,148,192)(H,149,183)(H,150,184)(H,151,198)(H,152,197)(H,153,205)(H,154,206)(H,155,193)(H,156,194)(H,157,211)(H,158,212)(H,159,195)(H,160,200)(H,161,204)(H,162,215)(H,163,202)(H,164,201)(H,165,209)(H,166,210)(H,167,213)(H,168,185)(H,169,196)(H,170,203)(H,171,207)(H,172,208)(H,173,199)(H,174,214)(H,186,187)(H,188,189)(H4,143,144,145)/t71-,72+,73-,77-,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,104+,105+,106+,107+,108+,109+,110+/m1/s1
Standard InChI Key: BCYJBUHPQWOPTH-QJUFSFBYSA-N
Associated Targets(Human)
U-937/GTB 73 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Protein | 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: 3256.90 | Molecular Weight (Monoisotopic): 3254.4513 | 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. Gerlach SL, Burman R, Bohlin L, Mondal D, Göransson U.. (2010) Isolation, characterization, and bioactivity of cyclotides from the Micronesian plant Psychotria leptothyrsa., 73 (7): [PMID:20575512] [10.1021/np9007365] |
Source
Source(1):