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ID: ALA1335223
Max Phase: Preclinical
Molecular Formula: C14H10Cl3NO2
Molecular Weight: 330.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cc1ccccc1)c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1
Standard InChI: InChI=1S/C14H10Cl3NO2/c15-14(16,17)13(20)11-7-10(8-18-11)12(19)6-9-4-2-1-3-5-9/h1-5,7-8,18H,6H2
Standard InChI Key: JJTYUDUQOXRRFV-UHFFFAOYSA-N
Associated Targets(Human)
KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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Associated Targets(non-human)
NS1 Nonstructural protein 1 (33327 Activities)
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recA Protein RecA (2211 Activities)
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dnaB Replicative DNA helicase (4206 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: 330.60 | Molecular Weight (Monoisotopic): 328.9777 | AlogP: 3.99 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.93 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.21 | CX Basic pKa: | CX LogP: 3.68 | CX LogD: 3.67 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.68 | Np Likeness Score: -0.56 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):