| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4550507
Max Phase: Preclinical
Molecular Formula: C56H62O18
Molecular Weight: 1023.09
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1c(C)c(OC(=O)c2c(C)c(C)c(OC(=O)c3c(C)c(C(=O)Oc4c(C)c(C)c(C(=O)Oc5c(C)c(C)c(C(=O)O)c(OC)c5C)c(OC)c4C)c(OC)c(C)c3OC)c(C)c2OC)c(C)c(C)c1C(=O)O
Standard InChI: InChI=1S/C56H62O18/c1-21-25(5)41(30(10)45(65-15)35(21)51(57)58)71-53(61)37-23(3)27(7)43(32(12)47(37)67-17)73-55(63)39-29(9)40(50(70-20)34(14)49(39)69-19)56(64)74-44-28(8)24(4)38(48(68-18)33(44)13)54(62)72-42-26(6)22(2)36(52(59)60)46(66-16)31(42)11/h1-20H3,(H,57,58)(H,59,60)
Standard InChI Key: UXQARFVNMHMKDN-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: 1023.09 | Molecular Weight (Monoisotopic): 1022.3936 | 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):