ID: ALA2115435
Chembl Id: CHEMBL2115435
PubChem CID: 11484828
Max Phase: Preclinical
Molecular Formula: C13H20N2O9
Molecular Weight: 348.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H](C[C@H](NC(=O)N[C@@H](C[C@@H](C)C(=O)O)C(=O)O)C(=O)O)C(=O)O
Standard InChI: InChI=1S/C13H20N2O9/c1-5(9(16)17)3-7(11(20)21)14-13(24)15-8(12(22)23)4-6(2)10(18)19/h5-8H,3-4H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H2,14,15,24)/t5-,6-,7+,8+/m1/s1
Standard InChI Key: XQSFUWWZMNQGGW-NGJRWZKOSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 348.31 | Molecular Weight (Monoisotopic): 348.1169 | AlogP: -0.59 | #Rotatable Bonds: 10 |
| Polar Surface Area: 190.33 | Molecular Species: ACID | HBA: 5 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.98 | CX Basic pKa: ┄ | CX LogP: -0.44 | CX LogD: -13.42 |
| Aromatic Rings: ┄ | Heavy Atoms: 24 | QED Weighted: 0.30 | Np Likeness Score: 0.06 |
| 1. Kozikowski AP, Zhang J, Nan F, Petukhov PA, Grajkowska E, Wroblewski JT, Yamamoto T, Bzdega T, Wroblewska B, Neale JH.. (2004) Synthesis of urea-based inhibitors as active site probes of glutamate carboxypeptidase II: efficacy as analgesic agents., 47 (7): [PMID:15027864] [10.1021/jm0306226] |
| 2. Graham K, Lesche R, Gromov AV, Böhnke N, Schäfer M, Hassfeld J, Dinkelborg L, Kettschau G.. (2012) Radiofluorinated derivatives of 2-(phosphonomethyl)pentanedioic acid as inhibitors of prostate specific membrane antigen (PSMA) for the imaging of prostate cancer., 55 (22): [PMID:23025786] [10.1021/jm300710j] |
Source(1):
