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ID: ALA1414321
Max Phase: Preclinical
Molecular Formula: C17H22ClN3O2S
Molecular Weight: 367.90
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(Cl)cccc1N=C(S)N1CCN(C(=O)C2CCCO2)CC1
Standard InChI: InChI=1S/C17H22ClN3O2S/c1-12-13(18)4-2-5-14(12)19-17(24)21-9-7-20(8-10-21)16(22)15-6-3-11-23-15/h2,4-5,15H,3,6-11H2,1H3,(H,19,24)
Standard InChI Key: MVPCNOUXPUVTFY-UHFFFAOYSA-N
Associated Targets(Human)
POLI Tchem DNA polymerase iota (116820 Activities)
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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Associated Targets(non-human)
mex-5 Zinc finger protein mex-5 (1676 Activities)
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pos-1 Cytoplasmic zinc-finger protein (1690 Activities)
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Plasmodium falciparum (966862 Activities)
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clpP 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: 367.90 | Molecular Weight (Monoisotopic): 367.1121 | AlogP: 2.89 | #Rotatable Bonds: 2 |
| Polar Surface Area: 45.14 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -0.18 | CX Basic pKa: 14.46 | CX LogP: 4.52 | CX LogD: 4.52 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.50 | Np Likeness Score: -1.08 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):