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EUDISTOMIN Y11
ID: ALA2048344
Max Phase: Preclinical
Molecular Formula: C18H11Br3N2O2
Molecular Weight: 527.01
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Eudistomin Y11
Synonyms from Alternative Forms(1):
Canonical SMILES: Oc1c(Br)cc(C(O)c2nccc3c2[nH]c2ccc(Br)cc23)cc1Br
Standard InChI: InChI=1S/C18H11Br3N2O2/c19-9-1-2-14-11(7-9)10-3-4-22-16(15(10)23-14)17(24)8-5-12(20)18(25)13(21)6-8/h1-7,17,23-25H
Standard InChI Key: AUGUEGFHBNYNML-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 527.01 | Molecular Weight (Monoisotopic): 523.8371 | AlogP: 5.79 | #Rotatable Bonds: 2 |
| Polar Surface Area: 69.14 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.72 | CX Basic pKa: 4.43 | CX LogP: 5.13 | CX LogD: 4.38 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.31 | Np Likeness Score: 0.47 |
References
| 1. Won TH, Jeon JE, Lee SH, Rho BJ, Oh KB, Shin J.. (2012) Beta-carboline alkaloids derived from the ascidian Synoicum sp., 20 (13): [PMID:22652254] [10.1016/j.bmc.2012.05.002] |
