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ID: ALA1463949
Max Phase: Preclinical
Molecular Formula: C22H21F2N3O
Molecular Weight: 381.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1[nH]c(-c2ccc(F)cc2)cc1C(=O)N1CCN(c2ccccc2F)CC1
Standard InChI: InChI=1S/C22H21F2N3O/c1-15-18(14-20(25-15)16-6-8-17(23)9-7-16)22(28)27-12-10-26(11-13-27)21-5-3-2-4-19(21)24/h2-9,14,25H,10-13H2,1H3
Standard InChI Key: ODKQPSFWCAGYQL-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4A 52245 Activities
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Chromobox protein homolog 1 92434 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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HEK293 82097 Activities
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Geminin 128009 Activities
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Transcriptional regulator ERG 5589 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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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Mitochondrial import inner membrane translocase subunit TIM10 1435 Activities
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Plasmodium falciparum 966862 Activities
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Beta-galactosidase 1278 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: 381.43 | Molecular Weight (Monoisotopic): 381.1653 | AlogP: 4.23 | #Rotatable Bonds: 3 |
| Polar Surface Area: 39.34 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.05 | CX LogP: 4.14 | CX LogD: 4.14 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.74 | Np Likeness Score: -1.65 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):