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ID: ALA3357407
Max Phase: Preclinical
Molecular Formula: C19H16ClNOS
Molecular Weight: 341.86
Molecule Type: Small molecule
Associated Items:
ID: ALA3357407
Max Phase: Preclinical
Molecular Formula: C19H16ClNOS
Molecular Weight: 341.86
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(C)c2c(c1)C(=O)CC(c1c[nH]c3ccc(Cl)cc13)S2
Standard InChI: InChI=1S/C19H16ClNOS/c1-10-5-11(2)19-14(6-10)17(22)8-18(23-19)15-9-21-16-4-3-12(20)7-13(15)16/h3-7,9,18,21H,8H2,1-2H3
Standard InChI Key: QVEJHGXSADCRGN-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: 341.86 | Molecular Weight (Monoisotopic): 341.0641 | AlogP: 5.86 | #Rotatable Bonds: 1 |
Polar Surface Area: 32.86 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
#RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.40 | CX LogD: 5.40 |
Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.60 | Np Likeness Score: -0.36 |
1. Song YL, Wu F, Zhang CC, Liang GC, Zhou G, Yu JJ.. (2015) Ionic liquid catalyzed synthesis of 2-(indole-3-yl)-thiochroman-4-ones and their novel antifungal activities., 25 (2): [PMID:25499881] [10.1016/j.bmcl.2014.11.056] |
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