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ID: ALA1487625
Max Phase: Preclinical
Molecular Formula: C18H16ClN5
Molecular Weight: 337.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2nc(NCCc3ccc(Cl)cc3)c3nncn3c2c1
Standard InChI: InChI=1S/C18H16ClN5/c1-12-2-7-15-16(10-12)24-11-21-23-18(24)17(22-15)20-9-8-13-3-5-14(19)6-4-13/h2-7,10-11H,8-9H2,1H3,(H,20,22)
Standard InChI Key: VZDDGDGLXBFWFX-UHFFFAOYSA-N
Associated Targets(Human)
Cellular tumor antigen p53 48468 Activities
Survival motor neuron protein 34246 Activities
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Microtubule-associated protein tau 95507 Activities
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Relaxin receptor 1 6345 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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mRNA interferase MazF 968 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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T-complex protein 1 subunit beta 5007 Activities
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MEF 1005 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: 337.81 | Molecular Weight (Monoisotopic): 337.1094 | AlogP: 3.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.11 | 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: 1.72 | CX LogP: 3.18 | CX LogD: 3.18 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.61 | Np Likeness Score: -1.87 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
Source
Source(1):