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ID: ALA507264
Max Phase: Preclinical
Molecular Formula: C15H16N2O
Molecular Weight: 240.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C(=O)Nc1ccncc1)c1ccccc1
Standard InChI: InChI=1S/C15H16N2O/c1-2-14(12-6-4-3-5-7-12)15(18)17-13-8-10-16-11-9-13/h3-11,14H,2H2,1H3,(H,16,17,18)
Standard InChI Key: MODBYAQUXXEFRM-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Huntingtin 19182 Activities
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Survival motor neuron protein 34246 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Liver microsome 8277 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 3A4 53859 Activities
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Associated Targets(non-human)
Lanosterol 14-alpha demethylase 36 Activities
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Mycobacterium tuberculosis 203094 Activities
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Putative cytochrome P450 130 3 Activities
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Putative cytochrome P450 125 56 Activities
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Sterol 14-alpha demethylase 857 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Plasmodium falciparum 966862 Activities
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Trypanosoma cruzi 99888 Activities
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Liver microsome 4459 Activities
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Liver 8163 Activities
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C2C12 756 Activities
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Intestine 514 Activities
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Lung 1108 Activities
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Heart 1016 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: 240.31 | Molecular Weight (Monoisotopic): 240.1263 | AlogP: 3.21 | #Rotatable Bonds: 4 |
| Polar Surface Area: 41.99 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.25 | CX Basic pKa: 5.65 | CX LogP: 2.82 | CX LogD: 2.81 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.89 | Np Likeness Score: -1.33 |
References
| 1. Podust LM, von Kries JP, Eddine AN, Kim Y, Yermalitskaya LV, Kuehne R, Ouellet H, Warrier T, Alteköster M, Lee JS, Rademann J, Oschkinat H, Kaufmann SH, Waterman MR.. (2007) Small-molecule scaffolds for CYP51 inhibitors identified by high-throughput screening and defined by X-ray crystallography., 51 (11): [PMID:17846131] [10.1128/aac.00311-07] |
| 2. Konkle ME, Hargrove TY, Kleshchenko YY, von Kries JP, Ridenour W, Uddin MJ, Caprioli RM, Marnett LJ, Nes WD, Villalta F, Waterman MR, Lepesheva GI.. (2009) Indomethacin amides as a novel molecular scaffold for targeting Trypanosoma cruzi sterol 14alpha-demethylase., 52 (9): [PMID:19354253] [10.1021/jm801643b] |
| 3. PubChem BioAssay data set, |
| 4. Calvet CM, Vieira DF, Choi JY, Kellar D, Cameron MD, Siqueira-Neto JL, Gut J, Johnston JB, Lin L, Khan S, McKerrow JH, Roush WR, Podust LM.. (2014) 4-Aminopyridyl-based CYP51 inhibitors as anti-Trypanosoma cruzi drug leads with improved pharmacokinetic profile and in vivo potency., 57 (16): [PMID:25101801] [10.1021/jm500448u] |
Source
Source(2):