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ID: ALA1612246
Max Phase: Preclinical
Molecular Formula: C17H22ClN3
Molecular Weight: 267.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc(C(=N)c2ccc(N(C)C)cc2)cc1.Cl
Standard InChI: InChI=1S/C17H21N3.ClH/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4;/h5-12,18H,1-4H3;1H
Standard InChI Key: KSCQDDRPFHTIRL-UHFFFAOYSA-N
Associated Targets(Human)
Lymphoblastoid cell 5959 Activities
Thyroid stimulating hormone receptor 29986 Activities
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Arachidonate 15-lipoxygenase 7108 Activities
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MAP kinase ERK2 25055 Activities
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Hemoglobin beta chain 329 Activities
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Cytochrome P450 3A4 53859 Activities
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Estrogen receptor alpha 17718 Activities
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Androgen Receptor 11781 Activities
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Bile acid receptor FXR 6228 Activities
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HERG 29587 Activities
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Peroxisome proliferator-activated receptor delta 6293 Activities
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Peroxisome proliferator-activated receptor gamma 15191 Activities
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Interleukin-8 642 Activities
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Nuclear receptor ROR-gamma 8495 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Associated Targets(non-human)
Anthrax lethal factor 7585 Activities
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Nuclear receptor subfamily 1 group I member 2 641 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: 267.38 | Molecular Weight (Monoisotopic): 267.1735 | AlogP: 3.23 | #Rotatable Bonds: 4 |
| Polar Surface Area: 30.33 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.51 | CX LogP: 3.66 | CX LogD: 0.73 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.86 | Np Likeness Score: -0.38 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
Source
Source(1):