| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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SCABRONINE M
ID: ALA2010818
Max Phase: Preclinical
Molecular Formula: C20H28O4
Molecular Weight: 332.44
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): scabronine M
Synonyms from Alternative Forms(1):
Canonical SMILES: C[C@H](CO)[C@]12CC[C@]3(C)CC[C@@]4(C)C(=O)CC(C=O)=CC[C@@H]4[C@@]31O2
Standard InChI: InChI=1S/C20H28O4/c1-13(11-21)19-9-7-17(2)6-8-18(3)15(20(17,19)24-19)5-4-14(12-22)10-16(18)23/h4,12-13,15,21H,5-11H2,1-3H3/t13-,15+,17+,18-,19-,20-/m1/s1
Standard InChI Key: BEDOXLKSBWDRGE-QQQBWXDASA-N
Associated Targets(non-human)
PC-12 7051 Activities
Mitogen-activated protein kinase 1 and 3 (ERK2 and ERK1) 27 Activities
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Nerve growth factor receptor Trk-A 41 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 332.44 | Molecular Weight (Monoisotopic): 332.1988 | AlogP: 2.83 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.90 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.48 | CX Basic pKa: | CX LogP: 2.29 | CX LogD: 2.29 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.64 | Np Likeness Score: 2.60 |
References
| 1. Liu L, Shi XW, Zong SC, Tang JJ, Gao JM.. (2012) Scabronine M, a novel inhibitor of NGF-induced neurite outgrowth from PC12 cells from the fungus Sarcodon scabrosus., 22 (7): [PMID:22401866] [10.1016/j.bmcl.2012.02.031] |
Source
Source(1):