| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4445455
Max Phase: Preclinical
Molecular Formula: C58H69BrO18
Molecular Weight: 1134.08
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1c(C)c(OCc2cccc(COc3c(C)c(C)c(C(=O)Oc4c(C)c(C)c(C(=O)OC(OC)OC)c(OC)c4C)c(OC)c3C)c2Br)c(C)c(C)c1C(=O)Oc1c(C)c(C)c(C(=O)OC(OC)OC)c(OC)c1C
Standard InChI: InChI=1S/C58H69BrO18/c1-26-30(5)45(34(9)49(64-13)40(26)53(60)74-47-32(7)28(3)42(51(66-15)36(47)11)55(62)76-57(68-17)69-18)72-24-38-22-21-23-39(44(38)59)25-73-46-31(6)27(2)41(50(65-14)35(46)10)54(61)75-48-33(8)29(4)43(52(67-16)37(48)12)56(63)77-58(70-19)71-20/h21-23,57-58H,24-25H2,1-20H3
Standard InChI Key: YNDWKNHFTAWUMN-UHFFFAOYSA-N
Associated Targets(Human)
Proteasome assembly chaperone 3 51 Activities
PAC1-PAC2 complex 49 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 1134.08 | Molecular Weight (Monoisotopic): 1132.3667 | 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. Ohsawa K, Yoshida M, Izumikawa M, Takagi M, Shin-Ya K, Goshima N, Hirokawa T, Natsume T, Doi T.. (2018) Synthesis and biological evaluation of thielocin B1 analogues as protein-protein interaction inhibitors of PAC3 homodimer., 26 (23-24): [PMID:30455074] [10.1016/j.bmc.2018.11.001] |
Source
Source(1):