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(2aR,4aS,9aS)-Phantasmidine
ID: ALA4290888
Chembl Id: CHEMBL4290888
PubChem CID: 145989786
Max Phase: Preclinical
Molecular Formula: C11H11ClN2O
Molecular Weight: 222.67
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Clc1ccc2c(n1)O[C@]13CC[C@H]1NC[C@H]23
Standard InChI: InChI=1S/C11H11ClN2O/c12-9-2-1-6-7-5-13-8-3-4-11(7,8)15-10(6)14-9/h1-2,7-8,13H,3-5H2/t7-,8-,11+/m1/s1
Standard InChI Key: CRXFCGUGNWJSEY-XLDPMVHQSA-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 |
|---|
Calculated Properties
| Molecular Weight: 222.67 | Molecular Weight (Monoisotopic): 222.0560 | AlogP: 1.72 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 34.15 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.91 | CX LogP: 1.63 | CX LogD: -0.81 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.68 | Np Likeness Score: 1.95 |
References
| 1. Fitch RW, Snider BB, Zhou Q, Foxman BM, Pandya AA, Yakel JL, Olson TT, Al-Muhtasib N, Xiao Y, Welch KD, Panter KE.. (2018) Absolute Configuration and Pharmacology of the Poison Frog Alkaloid Phantasmidine., 81 (4): [PMID:29671588] [10.1021/acs.jnatprod.8b00062] |
