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MAKALUVAMINE E
ID: ALA509186
Max Phase: Preclinical
Molecular Formula: C19H17N3O2
Molecular Weight: 319.36
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Makaluvamine E
Synonyms from Alternative Forms(1):
Canonical SMILES: Cn1cc2c3c1C(=O)C(N/C=C/c1ccc(O)cc1)=CC3=NCC2
Standard InChI: InChI=1S/C19H17N3O2/c1-22-11-13-7-9-20-15-10-16(19(24)18(22)17(13)15)21-8-6-12-2-4-14(23)5-3-12/h2-6,8,10-11,21,23H,7,9H2,1H3/b8-6+
Standard InChI Key: SRIGKAHCWXJXIV-SOFGYWHQSA-N
Associated Targets(Human)
HCT-116 (91556 Activities)
TOP2A Tclin DNA topoisomerase II alpha (6317 Activities)
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Associated Targets(non-human)
P388 (20296 Activities)
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XRS6 (17 Activities)
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Molecule Features
| Natural Product: No | 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 |
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Properties
| Molecular Weight: 319.36 | Molecular Weight (Monoisotopic): 319.1321 | AlogP: 2.42 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.62 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.15 | CX Basic pKa: 8.36 | CX LogP: 1.70 | CX LogD: 0.98 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.91 | Np Likeness Score: 1.63 |
References
| 1. Schmidt EW, Harper MK, Faulkner DJ.. (1995) Makaluvamines H-M and damirone C from the pohnpeian sponge Zyzzya fuliginosa., 58 (12): [PMID:8691207] [10.1021/np50126a008] |
| 2. Fu X, Ng PL, Schmitz FJ, Hossain MB, van der Helm D, Kelly-Borges M.. (1996) Makaluvic acids A and B: novel alkaloids from the marine sponge Zyzzya fuliginosus., 59 (11): [PMID:8946754] [10.1021/np9604947] |
| 3. Davis RA, Buchanan MS, Duffy S, Avery VM, Charman SA, Charman WN, White KL, Shackleford DM, Edstein MD, Andrews KT, Camp D, Quinn RJ.. (2012) Antimalarial activity of pyrroloiminoquinones from the Australian marine sponge Zyzzya sp., 55 (12): [PMID:22686608] [10.1021/jm3002795] |
Source
Source(1):