ID: ALA307085
Chembl Id: CHEMBL307085
PubChem CID: 10477902
Max Phase: Preclinical
Molecular Formula: C16H21N2O10P
Molecular Weight: 432.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ccc(C(=O)N[C@@H](CCP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc1
Standard InChI: InChI=1S/C16H21N2O10P/c17-10-3-1-9(2-4-10)14(21)18-11(15(22)23)7-8-29(26,27)28-12(16(24)25)5-6-13(19)20/h1-4,11-12H,5-8,17H2,(H,18,21)(H,19,20)(H,22,23)(H,24,25)(H,26,27)/t11-,12-/m0/s1
Standard InChI Key: FWKKEMLVTMHUPM-RYUDHWBXSA-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: 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 432.32 | Molecular Weight (Monoisotopic): 432.0934 | AlogP: 0.36 | #Rotatable Bonds: 12 |
| Polar Surface Area: 213.55 | Molecular Species: ACID | HBA: 7 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.21 | CX Basic pKa: 4.52 | CX LogP: -1.93 | CX LogD: -13.20 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.20 | Np Likeness Score: 0.21 |
| 1. Tsukamoto T, Flanary JM, Rojas C, Slusher BS, Valiaeva N, Coward JK.. (2002) Phosphonate and phosphinate analogues of N-acylated gamma-glutamylglutamate. potent inhibitors of glutamate carboxypeptidase II., 12 (16): [PMID:12127534] [10.1016/s0960-894x(02)00360-8] |
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