ID: ALA304352
Chembl Id: CHEMBL304352
PubChem CID: 10049207
Max Phase: Preclinical
Molecular Formula: C17H23N2O10P
Molecular Weight: 446.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CNc1ccc(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/C17H23N2O10P/c1-18-11-4-2-10(3-5-11)15(22)19-12(16(23)24)8-9-30(27,28)29-13(17(25)26)6-7-14(20)21/h2-5,12-13,18H,6-9H2,1H3,(H,19,22)(H,20,21)(H,23,24)(H,25,26)(H,27,28)/t12-,13-/m0/s1
Standard InChI Key: UZGMPYWXEGRHGN-STQMWFEESA-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: 446.35 | Molecular Weight (Monoisotopic): 446.1090 | AlogP: 0.82 | #Rotatable Bonds: 13 |
| Polar Surface Area: 199.56 | Molecular Species: ACID | HBA: 7 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.22 | CX Basic pKa: 4.48 | CX LogP: -1.94 | CX LogD: -12.90 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.23 | Np Likeness Score: 0.17 |
| 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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