| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4540375
Max Phase: Preclinical
Molecular Formula: C51H57NO14
Molecular Weight: 908.01
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1c(C)c(OC(=O)c2c(C)c(C)c(OCc3cccc(COc4c(C)c(C)c(C(=O)Oc5c(C)c(C)c(C(=O)O)c(OC)c5C)c(OC)c4C)n3)c(C)c2OC)c(C)c(C)c1C(=O)O
Standard InChI: InChI=1S/C51H57NO14/c1-22-28(7)42(32(11)44(59-13)36(22)48(53)54)65-50(57)38-24(3)26(5)40(30(9)46(38)61-15)63-20-34-18-17-19-35(52-34)21-64-41-27(6)25(4)39(47(62-16)31(41)10)51(58)66-43-29(8)23(2)37(49(55)56)45(60-14)33(43)12/h17-19H,20-21H2,1-16H3,(H,53,54)(H,55,56)
Standard InChI Key: RIVWZZKJEXQCJG-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 |
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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: 908.01 | Molecular Weight (Monoisotopic): 907.3779 | AlogP: 9.81 | #Rotatable Bonds: 16 |
| Polar Surface Area: 195.47 | Molecular Species: ACID | HBA: 13 | HBD: 2 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.48 | CX Basic pKa: 2.39 | CX LogP: 11.99 | CX LogD: 5.68 |
| Aromatic Rings: 5 | Heavy Atoms: 66 | QED Weighted: 0.07 | Np Likeness Score: 0.04 |
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):