ID: ALA13607
Chembl Id: CHEMBL13607
PubChem CID: 14411388
Max Phase: Preclinical
Molecular Formula: C16H24N4O2S
Molecular Weight: 336.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)CSCC1CC(n2cnc3c(N)nccc32)C(O)C1O
Standard InChI: InChI=1S/C16H24N4O2S/c1-9(2)6-23-7-10-5-12(15(22)14(10)21)20-8-19-13-11(20)3-4-18-16(13)17/h3-4,8-10,12,14-15,21-22H,5-7H2,1-2H3,(H2,17,18)
Standard InChI Key: YWYVJYYRPPJEDC-UHFFFAOYSA-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: 336.46 | Molecular Weight (Monoisotopic): 336.1620 | AlogP: 1.69 | #Rotatable Bonds: 5 |
| Polar Surface Area: 97.19 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.35 | CX Basic pKa: 7.01 | CX LogP: 0.98 | CX LogD: 0.84 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.77 | Np Likeness Score: 0.43 |
| 1. Pankaskie MC, Kachur JF, Itoh T, Gordon RK, Chiang PK.. (1985) Inhibition of muscarinic receptor binding and acetylcholine-induced contraction of guinea pig ileum by analogues of 5'-(isobutylthio)adenosine., 28 (8): [PMID:3874962] [10.1021/jm00146a027] |
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