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ID: ALA1596496
Max Phase: Preclinical
Molecular Formula: C21H17N3O
Molecular Weight: 327.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(C(Cc2nc(-c3ccncc3)no2)c2ccccc2)cc1
Standard InChI: InChI=1S/C21H17N3O/c1-3-7-16(8-4-1)19(17-9-5-2-6-10-17)15-20-23-21(24-25-20)18-11-13-22-14-12-18/h1-14,19H,15H2
Standard InChI Key: JYPYYFFRWXFBTB-UHFFFAOYSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
HTT Tchem Huntingtin (19182 Activities)
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SMN1 Tchem Survival motor neuron protein (34246 Activities)
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TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)
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STAT3 Tchem Signal transducer and activator of transcription 3 (3313 Activities)
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STAT1 Tchem Signal transducer and activator of transcription 1-alpha/beta (808 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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POLK Tbio DNA polymerase kappa (8653 Activities)
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HEK293 (82097 Activities)
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NR2E3 Tchem Photoreceptor-specific nuclear receptor (502 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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NR2F2 Tchem COUP transcription factor 2 (234 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 Activities)
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Impa1 Inositol monophosphatase 1 (16203 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
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lef Anthrax lethal factor (7585 Activities)
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Plasmodium falciparum (966862 Activities)
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Alpha trans-inducing protein (VP16) (945 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: 327.39 | Molecular Weight (Monoisotopic): 327.1372 | AlogP: 4.51 | #Rotatable Bonds: 5 |
| Polar Surface Area: 51.81 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.67 | CX LogP: 4.81 | CX LogD: 4.81 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.54 | Np Likeness Score: -1.23 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):