| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4558550
Max Phase: Preclinical
Molecular Formula: C49H50O14
Molecular Weight: 862.92
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1c(C)c(OC(=O)c2ccc(Oc3cccc(C(=O)Oc4c(C)c(C)c(C(=O)Oc5c(C)c(C)c(C(=O)O)c(OC)c5C)c(OC)c4C)c3C)c(C)c2)c(C)c(C)c1C(=O)O
Standard InChI: InChI=1S/C49H50O14/c1-21-20-32(47(54)61-39-25(5)22(2)36(45(50)51)42(57-12)29(39)9)18-19-34(21)60-35-17-15-16-33(28(35)8)48(55)62-40-27(7)24(4)38(44(59-14)31(40)11)49(56)63-41-26(6)23(3)37(46(52)53)43(58-13)30(41)10/h15-20H,1-14H3,(H,50,51)(H,52,53)
Standard InChI Key: ZFPXEASALPYEKB-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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 862.92 | Molecular Weight (Monoisotopic): 862.3201 | AlogP: 9.95 | #Rotatable Bonds: 13 |
| Polar Surface Area: 190.42 | Molecular Species: ACID | HBA: 12 | HBD: 2 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.48 | CX Basic pKa: | CX LogP: 12.95 | CX LogD: 6.41 |
| Aromatic Rings: 5 | Heavy Atoms: 63 | QED Weighted: 0.08 | Np Likeness Score: 0.01 |
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):