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ID: ALA1432075
Max Phase: Preclinical
Molecular Formula: C15H16FN3O2
Molecular Weight: 289.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: [O-][n+]1c2c([n+]([O-])c3cc(N4CCCC4)c(F)cc31)CCC2
Standard InChI: InChI=1S/C15H16FN3O2/c16-10-8-14-15(9-13(10)17-6-1-2-7-17)19(21)12-5-3-4-11(12)18(14)20/h8-9H,1-7H2
Standard InChI Key: IJUUDWIVXGTXPF-UHFFFAOYSA-N
Associated Targets(Human)
CASP7 Tchem Caspase-7 (3146 Activities)
CASP1 Tchem Caspase-1 (6235 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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TSG101 Tbio Tumor susceptibility gene 101 protein (2874 Activities)
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TNNC1 Tclin Troponin, cardiac muscle (276 Activities)
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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
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RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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POLK Tbio DNA polymerase kappa (8653 Activities)
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WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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ERG Tbio Transcriptional regulator ERG (5589 Activities)
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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)
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FGB Tbio Fibrinogen beta chain (74 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)
Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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clpP ATP-dependent Clp protease proteolytic subunit (20705 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: 289.31 | Molecular Weight (Monoisotopic): 289.1227 | AlogP: 1.33 | #Rotatable Bonds: 1 |
| Polar Surface Area: 57.12 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -2.96 | CX LogD: -2.96 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.59 | Np Likeness Score: -0.72 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):