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ID: ALA3210472
Max Phase: Preclinical
Molecular Formula: C15H15N3O3S2
Molecular Weight: 349.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1sc2c(c1C)C(O)=C(/C=N/c1ccncc1)S(=O)(=O)N2C
Standard InChI: InChI=1S/C15H15N3O3S2/c1-9-10(2)22-15-13(9)14(19)12(23(20,21)18(15)3)8-17-11-4-6-16-7-5-11/h4-8,19H,1-3H3/b17-8+
Standard InChI Key: AVSWNQJTMPAGHJ-CAOOACKPSA-N
Associated Targets(Human)
Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Associated Targets(non-human)
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: 349.44 | Molecular Weight (Monoisotopic): 349.0555 | AlogP: 3.17 | #Rotatable Bonds: 2 |
| Polar Surface Area: 82.86 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.40 | CX Basic pKa: 5.31 | CX LogP: 1.59 | CX LogD: -0.15 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.84 | Np Likeness Score: -1.11 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):