ID: ALA612159
Chembl Id: CHEMBL612159
PubChem CID: 46875378
Max Phase: Preclinical
Molecular Formula: C17H28N5O13P3S
Molecular Weight: 635.42
Molecule Type: Small molecule
Associated Items:
Synonyms: 8-(Thiocycloheptyl)Adenosine 5'-Triphosphate | CHEMBL612159|BDBM50369523|8-(Thiocycloheptyl)adenosine 5'-triphosphate
Canonical SMILES: Nc1ncnc2c1nc(SC1CCCCCC1)n2C1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C17H28N5O13P3S/c18-14-11-15(20-8-19-14)22(17(21-11)39-9-5-3-1-2-4-6-9)16-13(24)12(23)10(33-16)7-32-37(28,29)35-38(30,31)34-36(25,26)27/h8-10,12-13,16,23-24H,1-7H2,(H,28,29)(H,30,31)(H2,18,19,20)(H2,25,26,27)/t10-,12-,13-,16?/m1/s1
Standard InChI Key: ITHALRZYGJHCCL-AARXTDBFSA-N
| 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: 635.42 | Molecular Weight (Monoisotopic): 635.0617 | AlogP: 1.19 | #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: -1.97 | CX LogD: -7.12 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.14 | Np Likeness Score: 0.58 |
| 1. Gendron FP, Halbfinger E, Fischer B, Duval M, D'Orléans-Juste P, Beaudoin AR.. (2000) Novel inhibitors of nucleoside triphosphate diphosphohydrolases: chemical synthesis and biochemical and pharmacological characterizations., 43 (11): [PMID:10841802] [10.1021/jm000020b] |
Source(1):
