ID: ALA4203259
Chembl Id: CHEMBL4203259
PubChem CID: 145977766
Max Phase: Preclinical
Molecular Formula: C12H25N2O5P
Molecular Weight: 308.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)CC(N)P(=O)(O)C(=O)N[C@H](CC(C)C)C(=O)O
Standard InChI: InChI=1S/C12H25N2O5P/c1-7(2)5-9(11(15)16)14-12(17)20(18,19)10(13)6-8(3)4/h7-10H,5-6,13H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10?/m1/s1
Standard InChI Key: DAMWIDFVIJLVBK-YHMJZVADSA-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: 308.31 | Molecular Weight (Monoisotopic): 308.1501 | AlogP: 1.80 | #Rotatable Bonds: 8 |
| Polar Surface Area: 129.72 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: -6.01 | CX Basic pKa: 8.83 | CX LogP: 0.21 | CX LogD: -2.74 |
| Aromatic Rings: ┄ | Heavy Atoms: 20 | QED Weighted: 0.51 | Np Likeness Score: 0.29 |
| 1. Amin SA, Adhikari N, Jha T.. (2018) Design of Aminopeptidase N Inhibitors as Anti-cancer Agents., 61 (15): [PMID:29630364] [10.1021/acs.jmedchem.7b00782] |
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