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ID: ALA1486710
Max Phase: Preclinical
Molecular Formula: C17H14ClN3O3
Molecular Weight: 343.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCl)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O
Standard InChI: InChI=1S/C17H14ClN3O3/c18-11-14(22)20-21-15(23)17(19-16(21)24,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2,(H,19,24)(H,20,22)
Standard InChI Key: JDORNXWMZOGJAF-UHFFFAOYSA-N
Associated Targets(Human)
H4 (3266 Activities)
ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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HEK293 (82097 Activities)
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HSPA5 Tchem 78 kDa glucose-regulated protein (3319 Activities)
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GMNN Tbio Geminin (128009 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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Associated Targets(non-human)
TGR Thioredoxin glutathione reductase (28579 Activities)
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ampC Beta-lactamase AmpC (62480 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: 343.77 | Molecular Weight (Monoisotopic): 343.0724 | AlogP: 1.75 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.51 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.66 | CX Basic pKa: | CX LogP: 2.10 | CX LogD: 2.08 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.66 | Np Likeness Score: -0.97 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):