ID: ALA3410291
Chembl Id: CHEMBL3410291
PubChem CID: 118732275
Max Phase: Preclinical
Molecular Formula: C21H27NO6P2
Molecular Weight: 451.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C(C)c1[nH]c2ccc(-c3ccccc3)cc2c1CC(P(=O)(O)O)P(=O)(O)O
Standard InChI: InChI=1S/C21H27NO6P2/c1-13(2)14(3)21-18(12-20(29(23,24)25)30(26,27)28)17-11-16(9-10-19(17)22-21)15-7-5-4-6-8-15/h4-11,13-14,20,22H,12H2,1-3H3,(H2,23,24,25)(H2,26,27,28)
Standard InChI Key: PCZFJEHMSDBRJQ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 451.40 | Molecular Weight (Monoisotopic): 451.1314 | AlogP: 4.82 | #Rotatable Bonds: 7 |
| Polar Surface Area: 130.85 | Molecular Species: ACID | HBA: 2 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.21 | CX Basic pKa: | CX LogP: 3.11 | CX LogD: -1.63 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.33 | Np Likeness Score: 0.14 |
| 1. Gritzalis D, Park J, Chiu W, Cho H, Lin YS, De Schutter JW, Lacbay CM, Zielinski M, Berghuis AM, Tsantrizos YS.. (2015) Probing the molecular and structural elements of ligands binding to the active site versus an allosteric pocket of the human farnesyl pyrophosphate synthase., 25 (5): [PMID:25630225] [10.1016/j.bmcl.2014.12.089] |
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