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ID: ALA1731421
Max Phase: Preclinical
Molecular Formula: C14H18ClNS
Molecular Weight: 231.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2scc(CN3CCCC3)c2c1.Cl
Standard InChI: InChI=1S/C14H17NS.ClH/c1-11-4-5-14-13(8-11)12(10-16-14)9-15-6-2-3-7-15;/h4-5,8,10H,2-3,6-7,9H2,1H3;1H
Standard InChI Key: ROCMZIFOURLQQD-UHFFFAOYSA-N
Associated Targets(Human)
DNA polymerase iota 116820 Activities
Associated Targets(non-human)
PvdQ 215 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 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: 231.36 | Molecular Weight (Monoisotopic): 231.1082 | AlogP: 3.81 | #Rotatable Bonds: 2 |
| Polar Surface Area: 3.24 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.23 | CX LogP: 3.71 | CX LogD: 1.88 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.76 | Np Likeness Score: -1.88 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):