ID: ALA4633981
Chembl Id: CHEMBL4633981
PubChem CID: 154662726
Max Phase: Preclinical
Molecular Formula: C18H27N2O6P
Molecular Weight: 398.40
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)(C)C(=O)OCOP(=O)(NCc1ccccc1)C1CCCN(O)C1=O
Standard InChI: InChI=1S/C18H27N2O6P/c1-18(2,3)17(22)25-13-26-27(24,15-10-7-11-20(23)16(15)21)19-12-14-8-5-4-6-9-14/h4-6,8-9,15,23H,7,10-13H2,1-3H3,(H,19,24)
Standard InChI Key: ZRGOVAHUIMPWHY-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 398.40 | Molecular Weight (Monoisotopic): 398.1607 | AlogP: 2.91 | #Rotatable Bonds: 7 |
| Polar Surface Area: 105.17 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.28 | CX Basic pKa: ┄ | CX LogP: 2.19 | CX LogD: 2.14 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.31 | Np Likeness Score: 0.18 |
| 1. Yan VC, Yang KL, Ballato ES, Khadka S, Shrestha P, Arthur K, Georgiou DK, Washington M, Tran T, Poral AH, Pham CD, Yan MJ, Muller FL.. (2020) Bioreducible Phosphonoamidate Pro-drug Inhibitor of Enolase: Proof of Concept Study., 11 (7): [PMID:32676158] [10.1021/acsmedchemlett.0c00203] |
| 2. Yan VC,Pham CD,Arthur K,Yang KL,Muller FL. (2020) Aliphatic amines are viable pro-drug moieties in phosphonoamidate drugs., 30 (24): [PMID:33130289] [10.1016/j.bmcl.2020.127656] |
| 3. Yan VC, Pham CD, Ballato ES, Yang KL, Arthur K, Khadka S, Barekatain Y, Shrestha P, Tran T, Poral AH, Washington M, Raghavan S, Czako B, Pisaneschi F, Lin YH, Satani N, Hammoudi N, Ackroyd JJ, Georgiou DK, Millward SW, Muller FL.. (2022) Prodrugs of a 1-Hydroxy-2-oxopiperidin-3-yl Phosphonate Enolase Inhibitor for the Treatment of ENO1-Deleted Cancers., 65 (20.0): [PMID:36251833] [10.1021/acs.jmedchem.2c01039] |
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