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ID: ALA1334185
Max Phase: Preclinical
Molecular Formula: C17H16ClN3O3
Molecular Weight: 345.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2ccccc2)CC1
Standard InChI: InChI=1S/C17H16ClN3O3/c18-15-7-6-13(12-16(15)21(23)24)17(22)20-10-8-19(9-11-20)14-4-2-1-3-5-14/h1-7,12H,8-11H2
Standard InChI Key: XWLKCYUAGDQDCP-UHFFFAOYSA-N
Associated Targets(Human)
Survival motor neuron protein 34246 Activities
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Geminin 128009 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Fatty acid synthase 3390 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Muscleblind-like protein 1 34431 Activities
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NCI-H889 88 Activities
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NCI-H2107 32 Activities
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NCI-H128 54 Activities
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Associated Targets(non-human)
Saccharomyces cerevisiae 19171 Activities
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Ferritin light chain 43324 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: 345.79 | Molecular Weight (Monoisotopic): 345.0880 | AlogP: 3.21 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.69 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.42 | CX LogP: 3.55 | CX LogD: 3.55 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.63 | Np Likeness Score: -2.08 |
References
| 1. PubChem BioAssay data set, |
| 2. Povedano JM,Rallabandi R,Bai X,Ye X,Liou J,Chen H,Kim J,Xie Y,Posner B,Rice L,De Brabander JK,McFadden DG. (2020) A Multipronged Approach Establishes Covalent Modification of β-Tubulin as the Mode of Action of Benzamide Anti-cancer Toxins., 63 (22): [PMID:33180487] [10.1021/acs.jmedchem.0c01482] |
Source
Source(2):