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ID: ALA3746902
Max Phase: Preclinical
Molecular Formula: C19H20Cl2N2S
Molecular Weight: 379.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSc1ccc2c(c1)c(CCN)c(C)n2Cc1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C19H20Cl2N2S/c1-12-15(7-8-22)16-10-14(24-2)4-6-19(16)23(12)11-13-3-5-17(20)18(21)9-13/h3-6,9-10H,7-8,11,22H2,1-2H3
Standard InChI Key: XXFROCWQLIFAOZ-UHFFFAOYSA-N
Associated Targets(Human)
HEK293 82097 Activities
Associated Targets(non-human)
Enterococcus faecium 13803 Activities
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Staphylococcus aureus 210822 Activities
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Escherichia coli 133304 Activities
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Penicillin-binding protein 2 39 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 379.36 | Molecular Weight (Monoisotopic): 378.0724 | AlogP: 5.53 | #Rotatable Bonds: 5 |
| Polar Surface Area: 30.95 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.74 | CX LogP: 5.47 | CX LogD: 3.21 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.59 | Np Likeness Score: -1.34 |
References
| 1. Sosič I, Anderluh M, Sova M, Gobec M, Mlinarič Raščan I, Derouaux A, Amoroso A, Terrak M, Breukink E, Gobec S.. (2015) Structure-Activity Relationships of Novel Tryptamine-Based Inhibitors of Bacterial Transglycosylase., 58 (24): [PMID:26588190] [10.1021/acs.jmedchem.5b01482] |
Source
Source(1):