| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1596034
Max Phase: Preclinical
Molecular Formula: C18H27NO6
Molecular Weight: 353.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)cc1
Standard InChI: InChI=1S/C18H27NO6/c1-4-10(2)12-5-7-13(8-6-12)24-18-15(19-11(3)21)17(23)16(22)14(9-20)25-18/h5-8,10,14-18,20,22-23H,4,9H2,1-3H3,(H,19,21)/t10?,14-,15-,16-,17-,18-/m1/s1
Standard InChI Key: NZLBBWKRFWAHOK-NTCFCCFRSA-N
Associated Targets(Human)
Survival motor neuron protein 34246 Activities
Aldehyde dehydrogenase 1A1 77053 Activities
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Associated Targets(non-human)
Farnesyl pyrophosphate synthase 29 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: 353.42 | Molecular Weight (Monoisotopic): 353.1838 | AlogP: 0.52 | #Rotatable Bonds: 6 |
| Polar Surface Area: 108.25 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.30 | CX Basic pKa: | CX LogP: 0.80 | CX LogD: 0.80 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.59 | Np Likeness Score: 0.85 |
References
| 1. PubChem BioAssay data set, |
| 2. Liu Q,Miao Y,Wang X,Lv G,Peng Y,Li K,Li M,Qiu L,Lin J. (2020) Structure-based virtual screening and biological evaluation of novel non-bisphosphonate farnesyl pyrophosphate synthase inhibitors., 186 [PMID:31785819] [10.1016/j.ejmech.2019.111905] |
Source
Source(2):