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ID: ALA1401089
Max Phase: Preclinical
Molecular Formula: C16H17ClN4
Molecular Weight: 264.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNc1nc(NCc2ccccc2)c2ccccc2n1.Cl
Standard InChI: InChI=1S/C16H16N4.ClH/c1-17-16-19-14-10-6-5-9-13(14)15(20-16)18-11-12-7-3-2-4-8-12;/h2-10H,11H2,1H3,(H2,17,18,19,20);1H
Standard InChI Key: NPXRSTWBGPOXKP-UHFFFAOYSA-N
Associated Targets(Human)
Nuclear factor erythroid 2-related factor 2 95332 Activities
Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Associated Targets(non-human)
Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Beta-lactamase AmpC 62480 Activities
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Short transient receptor potential channel 4 1615 Activities
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Plasmodium falciparum 966862 Activities
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Protein Wnt-3a 429 Activities
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Zinc finger protein GLI1 501 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: 264.33 | Molecular Weight (Monoisotopic): 264.1375 | AlogP: 3.28 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.84 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.70 | CX LogP: 3.37 | CX LogD: 3.29 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.76 | Np Likeness Score: -1.17 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):