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ID: ALA1312303
Chembl Id: CHEMBL1312303
PubChem CID: 2578872
Max Phase: Preclinical
Molecular Formula: C19H19N3O3S
Molecular Weight: 369.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(OCCCC(=O)Nc2nc(-c3ccccn3)cs2)cc1
Standard InChI: InChI=1S/C19H19N3O3S/c1-24-14-7-9-15(10-8-14)25-12-4-6-18(23)22-19-21-17(13-26-19)16-5-2-3-11-20-16/h2-3,5,7-11,13H,4,6,12H2,1H3,(H,21,22,23)
Standard InChI Key: ANRQEJCUVUFCLU-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 |
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 369.45 | Molecular Weight (Monoisotopic): 369.1147 | AlogP: 4.01 | #Rotatable Bonds: 8 |
Polar Surface Area: 73.34 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 7.95 | CX Basic pKa: 1.15 | CX LogP: 3.64 | CX LogD: 3.54 |
Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.61 | Np Likeness Score: -1.74 |
1. PubChem BioAssay data set, |
Source(1):