ID: ALA3251363
Chembl Id: CHEMBL3251363
PubChem CID: 90655754
Max Phase: Preclinical
Molecular Formula: C16H20N5O13P3S
Molecular Weight: 615.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ncnc2c1nc(Sc1ccccc1)n2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C16H20N5O13P3S/c17-13-10-14(19-7-18-13)21(16(20-10)38-8-4-2-1-3-5-8)15-12(23)11(22)9(32-15)6-31-36(27,28)34-37(29,30)33-35(24,25)26/h1-5,7,9,11-12,15,22-23H,6H2,(H,27,28)(H,29,30)(H2,17,18,19)(H2,24,25,26)/t9-,11-,12-,15-/m1/s1
Standard InChI Key: DCARDSHKJRCYNY-SDBHATRESA-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: 615.35 | Molecular Weight (Monoisotopic): 614.9991 | AlogP: 0.52 | #Rotatable Bonds: 10 |
| Polar Surface Area: 279.13 | Molecular Species: ACID | HBA: 15 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.90 | CX Basic pKa: 4.62 | CX LogP: -2.45 | CX LogD: -7.60 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.15 | Np Likeness Score: 0.54 |
| 1. Hampton A, Kappler F, Picker D.. (1982) Species- or isozyme-specific enzyme inhibitors. 4. Design of a two-site inhibitor of adenylate kinase with isozyme selectivity., 25 (6): [PMID:6284937] [10.1021/jm00348a006] |
| 2. Hampton A, Picker D.. (1979) Design of species- or isozyme-specific enzyme inhibitors. 3. Species and isozymic differences between mammalian and bacterial adenylate kinases in substituent tolerance in an enzyme-substrate complex., 22 (12): [PMID:231655] [10.1021/jm00198a018] |
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