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ID: ALA3212631
Max Phase: Preclinical
Molecular Formula: C17H16Cl2N2O
Molecular Weight: 335.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccc(/N=C(\c2ccccc2)N2CCOCC2)cc1Cl
Standard InChI: InChI=1S/C17H16Cl2N2O/c18-15-7-6-14(12-16(15)19)20-17(13-4-2-1-3-5-13)21-8-10-22-11-9-21/h1-7,12H,8-11H2/b20-17+
Standard InChI Key: XIGRAOLFFCSXTG-LVZFUZTISA-N
Associated Targets(Human)
Neuropeptide S receptor 15785 Activities
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2D6 33882 Activities
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Chromobox protein homolog 1 92434 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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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 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
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Properties
| Molecular Weight: 335.23 | Molecular Weight (Monoisotopic): 334.0640 | AlogP: 4.40 | #Rotatable Bonds: 2 |
| Polar Surface Area: 24.83 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.61 | CX LogP: 4.47 | CX LogD: 4.06 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.60 | Np Likeness Score: -1.37 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):