| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4467497
Max Phase: Preclinical
Molecular Formula: C49H56O17
Molecular Weight: 916.97
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1c(C)c(OC(=O)c2c(C)c(C)c(OC[C@@H]3OC(=O)O[C@H]3COc3c(C)c(C)c(C(=O)Oc4c(C)c(C)c(C(=O)O)c(OC)c4C)c(OC)c3C)c(C)c2OC)c(C)c(C)c1C(=O)O
Standard InChI: InChI=1S/C49H56O17/c1-19-25(7)39(29(11)41(57-13)33(19)45(50)51)65-47(54)35-21(3)23(5)37(27(9)43(35)59-15)61-17-31-32(64-49(56)63-31)18-62-38-24(6)22(4)36(44(60-16)28(38)10)48(55)66-40-26(8)20(2)34(46(52)53)42(58-14)30(40)12/h31-32H,17-18H2,1-16H3,(H,50,51)(H,52,53)/t31-,32-/m0/s1
Standard InChI Key: ZNQVDGFPQWQYGZ-ACHIHNKUSA-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: 916.97 | Molecular Weight (Monoisotopic): 916.3518 | AlogP: 8.62 | #Rotatable Bonds: 16 |
| Polar Surface Area: 218.11 | Molecular Species: ACID | HBA: 15 | HBD: 2 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.48 | CX Basic pKa: | CX LogP: 11.95 | CX LogD: 5.41 |
| Aromatic Rings: 4 | Heavy Atoms: 66 | QED Weighted: 0.08 | Np Likeness Score: 0.37 |
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):