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ID: ALA1390649
Max Phase: Preclinical
Molecular Formula: C21H18N2O2
Molecular Weight: 330.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(C(=O)N1CC=C(c2ccccc2)CC1)c1c[nH]c2ccccc12
Standard InChI: InChI=1S/C21H18N2O2/c24-20(18-14-22-19-9-5-4-8-17(18)19)21(25)23-12-10-16(11-13-23)15-6-2-1-3-7-15/h1-10,14,22H,11-13H2
Standard InChI Key: DYWPUERMMIWEDG-UHFFFAOYSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Prelamin-A/C 36751 Activities
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Microtubule-associated protein tau 95507 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Vitamin D receptor 26531 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 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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Alpha-synuclein 10960 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Saccharomyces cerevisiae 19171 Activities
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Plasmodium falciparum 966862 Activities
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Staphylococcus aureus 210822 Activities
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Pseudomonas aeruginosa 123386 Activities
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Escherichia coli 133304 Activities
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Bacillus anthracis 2936 Activities
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Francisella tularensis subsp. tularensis SCHU S4 16 Activities
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Enoyl-[acyl-carrier-protein] reductase [NADH] 33 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: 330.39 | Molecular Weight (Monoisotopic): 330.1368 | AlogP: 3.67 | #Rotatable Bonds: 3 |
| Polar Surface Area: 53.17 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.30 | CX Basic pKa: | CX LogP: 3.39 | CX LogD: 3.39 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.59 | Np Likeness Score: -0.64 |
References
| 1. PubChem BioAssay data set, |
| 2. Hu X, Compton JR, Abdulhameed MD, Marchand CL, Robertson KL, Leary DH, Jadhav A, Hershfield JR, Wallqvist A, Friedlander AM, Legler PM.. (2013) 3-substituted indole inhibitors against Francisella tularensis FabI identified by structure-based virtual screening., 56 (13): [PMID:23815100] [10.1021/jm4001242] |
Source
Source(2):