| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4443738
Max Phase: Preclinical
Molecular Formula: C54H58O18
Molecular Weight: 995.04
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(O)c(C)c3O)c(C)c2OC)c(C)c(C)c1C(=O)O
Standard InChI: InChI=1S/C54H58O18/c1-19-23(5)41(29(11)45(65-15)35(19)49(57)58)71-53(63)37-21(3)25(7)43(31(13)47(37)67-17)69-51(61)33-27(9)34(40(56)28(10)39(33)55)52(62)70-44-26(8)22(4)38(48(68-18)32(44)14)54(64)72-42-24(6)20(2)36(50(59)60)46(66-16)30(42)12/h55-56H,1-18H3,(H,57,58)(H,59,60)
Standard InChI Key: NGJHUXZYCZQDOD-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: 995.04 | Molecular Weight (Monoisotopic): 994.3623 | AlogP: 9.72 | #Rotatable Bonds: 14 |
| Polar Surface Area: 257.18 | Molecular Species: ACID | HBA: 16 | HBD: 4 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.48 | CX Basic pKa: | CX LogP: 15.18 | CX LogD: 8.63 |
| Aromatic Rings: 5 | Heavy Atoms: 72 | QED Weighted: 0.06 | Np Likeness Score: 0.35 |
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):