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ID: ALA1345936
Max Phase: Preclinical
Molecular Formula: C14H13ClN2O3S2
Molecular Weight: 356.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CSc1ccsc1[N+](=O)[O-])NCCc1ccc(Cl)cc1
Standard InChI: InChI=1S/C14H13ClN2O3S2/c15-11-3-1-10(2-4-11)5-7-16-13(18)9-22-12-6-8-21-14(12)17(19)20/h1-4,6,8H,5,7,9H2,(H,16,18)
Standard InChI Key: QXBZSKLLILUEGR-UHFFFAOYSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Giardia 1682 Activities
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Plasmodium falciparum 966862 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: 356.86 | Molecular Weight (Monoisotopic): 356.0056 | AlogP: 3.76 | #Rotatable Bonds: 7 |
| Polar Surface Area: 72.24 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.69 | CX LogD: 3.69 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.47 | Np Likeness Score: -2.08 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):