ID: ALA214877
Chembl Id: CHEMBL214877
PubChem CID: 135541974
Max Phase: Preclinical
Molecular Formula: C15H17N3O3S
Molecular Weight: 319.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CCSc1nc(O)cc(CCc2ccccc2)n1)NO
Standard InChI: InChI=1S/C15H17N3O3S/c19-13(18-21)8-9-22-15-16-12(10-14(20)17-15)7-6-11-4-2-1-3-5-11/h1-5,10,21H,6-9H2,(H,18,19)(H,16,17,20)
Standard InChI Key: QRAKIBWWWHOJPB-UHFFFAOYSA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 319.39 | Molecular Weight (Monoisotopic): 319.0991 | AlogP: 1.96 | #Rotatable Bonds: 7 |
| Polar Surface Area: 95.34 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.90 | CX Basic pKa: 1.67 | CX LogP: 2.86 | CX LogD: 2.85 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.31 | Np Likeness Score: -1.31 |
| 1. Mai A, Massa S, Rotili D, Simeoni S, Ragno R, Botta G, Nebbioso A, Miceli M, Altucci L, Brosch G.. (2006) Synthesis and biological properties of novel, uracil-containing histone deacetylase inhibitors., 49 (20): [PMID:17004718] [10.1021/jm0605536] |
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