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ID: ALA1329017
Max Phase: Preclinical
Molecular Formula: C20H20ClN3O2
Molecular Weight: 333.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.N=c1n(Cc2ccccc2)c2ccccc2n1CC(O)c1ccco1
Standard InChI: InChI=1S/C20H19N3O2.ClH/c21-20-22(13-15-7-2-1-3-8-15)16-9-4-5-10-17(16)23(20)14-18(24)19-11-6-12-25-19;/h1-12,18,21,24H,13-14H2;1H
Standard InChI Key: SXDQMTWUQXOHAZ-UHFFFAOYSA-N
Associated Targets(Human)
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
Arachidonate 15-lipoxygenase 7108 Activities
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Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
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Neuropeptide S receptor 15785 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Troponin, cardiac muscle 276 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 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: 333.39 | Molecular Weight (Monoisotopic): 333.1477 | AlogP: 3.30 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.08 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.03 | CX Basic pKa: 8.74 | CX LogP: 3.08 | CX LogD: 1.75 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.59 | Np Likeness Score: -0.86 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):