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ID: ALA1475629
Max Phase: Preclinical
Molecular Formula: C18H16F3N3O3
Molecular Weight: 265.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C(F)(F)F.Oc1cc(NCCc2cccnc2)cc2cccnc12
Standard InChI: InChI=1S/C16H15N3O.C2HF3O2/c20-15-10-14(9-13-4-2-7-19-16(13)15)18-8-5-12-3-1-6-17-11-12;3-2(4,5)1(6)7/h1-4,6-7,9-11,18,20H,5,8H2;(H,6,7)
Standard InChI Key: IVGIMCNYFDQQRZ-UHFFFAOYSA-N
Associated Targets(Human)
L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)
KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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APAF1 Tchem Apoptotic protease-activating factor 1 (1188 Activities)
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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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HepG2 (196354 Activities)
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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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PABPC1 Tbio Polyadenylate-binding protein 1 (2615 Activities)
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GMNN Tbio Geminin (128009 Activities)
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APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)
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BRCA1 Tchem Breast cancer type 1 susceptibility protein (15908 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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CASP8 Tchem Caspase-8 (1006 Activities)
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CASP6 Tchem Caspase-6 (1213 Activities)
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CASP9 Tchem Caspase-9 (154 Activities)
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Associated Targets(non-human)
NS1 Nonstructural protein 1 (33327 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 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: 265.32 | Molecular Weight (Monoisotopic): 265.1215 | AlogP: 2.99 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.04 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.88 | CX Basic pKa: 5.79 | CX LogP: 2.10 | CX LogD: 2.06 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.76 | Np Likeness Score: -0.67 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):