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ID: ALA1584597
Max Phase: Preclinical
Molecular Formula: C17H16ClNO2
Molecular Weight: 301.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(C)c1NC(=O)C(Cl)C(=O)c1ccccc1
Standard InChI: InChI=1S/C17H16ClNO2/c1-11-7-6-8-12(2)15(11)19-17(21)14(18)16(20)13-9-4-3-5-10-13/h3-10,14H,1-2H3,(H,19,21)
Standard InChI Key: FPMBWSWPBUTVSU-UHFFFAOYSA-N
Associated Targets(Human)
Serine-protein kinase ATM 4198 Activities
Vitamin D receptor 26531 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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Heat shock protein HSP 90-alpha 4115 Activities
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Geminin 128009 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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TAR DNA-binding protein 43 40113 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Parathyroid hormone receptor 47172 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Saccharomyces cerevisiae 19171 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Nonstructural protein 1 33327 Activities
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60S ribosomal protein L19-A 106 Activities
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General amino acid permease AGP1 23 Activities
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Plasmodium falciparum 966862 Activities
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HSP90 947 Activities
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Aberrant vpr protein 14595 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: 301.77 | Molecular Weight (Monoisotopic): 301.0870 | AlogP: 3.73 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.17 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.16 | CX Basic pKa: | CX LogP: 4.52 | CX LogD: 4.52 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.53 | Np Likeness Score: -0.74 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):