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FLUSTRAMINE A
ID: ALA538411
Max Phase: Preclinical
Molecular Formula: C21H29BrN2
Molecular Weight: 389.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC(C)(C)[C@@]12CCN(C)[C@@H]1N(CC=C(C)C)c1cc(Br)ccc12
Standard InChI: InChI=1S/C21H29BrN2/c1-7-20(4,5)21-11-13-23(6)19(21)24(12-10-15(2)3)18-14-16(22)8-9-17(18)21/h7-10,14,19H,1,11-13H2,2-6H3/t19-,21-/m1/s1
Standard InChI Key: AJYIZQUARKFPEC-TZIWHRDSSA-N
Associated Targets(non-human)
Voltage-gated potassium channel subunit Kv1.1 34 Activities
Voltage-gated potassium channel subunit Kv1.4 31 Activities
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Sodium channel protein type II alpha subunit 191 Activities
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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 |
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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: 389.38 | Molecular Weight (Monoisotopic): 388.1514 | AlogP: 5.35 | #Rotatable Bonds: 4 |
| Polar Surface Area: 6.48 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.47 | CX LogP: 6.04 | CX LogD: 5.99 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.64 | Np Likeness Score: 1.95 |
References
| 1. Peters L, König GM, Terlau H, Wright AD.. (2002) Four new bromotryptamine derivatives from the marine bryozoan Flustra foliacea., 65 (11): [PMID:12444689] [10.1021/np0105984] |
Source
Source(1):