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ID: ALA2137967
Max Phase: Preclinical
Molecular Formula: C20H31N3O5S
Molecular Weight: 425.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)Oc1ccc(CNC(=O)C2CCCN(S(=O)(=O)N3CCOCC3)C2)cc1
Standard InChI: InChI=1S/C20H31N3O5S/c1-16(2)28-19-7-5-17(6-8-19)14-21-20(24)18-4-3-9-23(15-18)29(25,26)22-10-12-27-13-11-22/h5-8,16,18H,3-4,9-15H2,1-2H3,(H,21,24)
Standard InChI Key: BIXIPWGTOOBSRF-UHFFFAOYSA-N
Associated Targets(Human)
Glucagon-like peptide 1 receptor 111429 Activities
Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
Farnesyl pyrophosphate synthase 29 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 |
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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: 425.55 | Molecular Weight (Monoisotopic): 425.1984 | AlogP: 1.38 | #Rotatable Bonds: 7 |
| Polar Surface Area: 88.18 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.67 | CX LogD: 0.67 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.71 | Np Likeness Score: -1.84 |
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):