ID: ALA431954
Chembl Id: CHEMBL431954
PubChem CID: 10394099
Max Phase: Preclinical
Molecular Formula: C24H29N8O10P
Molecular Weight: 620.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(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/C24H29N8O10P/c1-32(11-13-10-27-20-18(28-13)19(25)30-24(26)31-20)14-4-2-12(3-5-14)21(35)29-15(22(36)37)8-9-43(40,41)42-16(23(38)39)6-7-17(33)34/h2-5,10,15-16H,6-9,11H2,1H3,(H,29,35)(H,33,34)(H,36,37)(H,38,39)(H,40,41)(H4,25,26,27,30,31)/t15-,16-/m0/s1
Standard InChI Key: OXLXJCDNQPPJOQ-HOTGVXAUSA-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: 620.52 | Molecular Weight (Monoisotopic): 620.1744 | AlogP: 0.31 | #Rotatable Bonds: 15 |
| Polar Surface Area: 294.37 | Molecular Species: ACID | HBA: 13 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.91 | CX Basic pKa: 2.28 | CX LogP: -1.93 | CX LogD: -12.99 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.11 | Np Likeness Score: -0.27 |
| 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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