ID: ALA4466056
Chembl Id: CHEMBL4466056
Cas Number: 148014-39-5
PubChem CID: 10787281
Max Phase: Preclinical
Molecular Formula: C22H26O7
Molecular Weight: 402.44
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1c(C)c(O)c(C)c(C)c1C(=O)Oc1c(C)c(C)c(C(=O)O)c(OC)c1C
Standard InChI: InChI=1S/C22H26O7/c1-9-11(3)17(23)13(5)19(27-7)16(9)22(26)29-18-12(4)10(2)15(21(24)25)20(28-8)14(18)6/h23H,1-8H3,(H,24,25)
Standard InChI Key: MUQKNNNEHVXLOL-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: Yes | 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 402.44 | Molecular Weight (Monoisotopic): 402.1679 | AlogP: 4.18 | #Rotatable Bonds: 5 |
| Polar Surface Area: 102.29 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.78 | CX Basic pKa: ┄ | CX LogP: 5.75 | CX LogD: 2.48 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.57 | Np Likeness Score: 0.82 |
| 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] |
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