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ID: ALA217545
Max Phase: Preclinical
Molecular Formula: C15H16ClN3O3S
Molecular Weight: 353.83
Molecule Type: Small molecule
Associated Items:
ID: ALA217545
Max Phase: Preclinical
Molecular Formula: C15H16ClN3O3S
Molecular Weight: 353.83
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CCCCSc1nc(-c2cccc(Cl)c2)cc(=O)[nH]1)NO
Standard InChI: InChI=1S/C15H16ClN3O3S/c16-11-5-3-4-10(8-11)12-9-14(21)18-15(17-12)23-7-2-1-6-13(20)19-22/h3-5,8-9,22H,1-2,6-7H2,(H,19,20)(H,17,18,21)
Standard InChI Key: UBKSBANVHOVYGV-UHFFFAOYSA-N
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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: 353.83 | Molecular Weight (Monoisotopic): 353.0601 | AlogP: 2.86 | #Rotatable Bonds: 7 |
Polar Surface Area: 95.08 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
#RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 7.81 | CX Basic pKa: | CX LogP: 2.30 | CX LogD: 2.17 |
Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.23 | Np Likeness Score: -1.55 |
1. Mai A, Rotili D, Massa S, Brosch G, Simonetti G, Passariello C, Palamara AT.. (2007) Discovery of uracil-based histone deacetylase inhibitors able to reduce acquired antifungal resistance and trailing growth in Candida albicans., 17 (5): [PMID:17196388] [10.1016/j.bmcl.2006.12.028] |
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