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ID: ALA1332274
Max Phase: Preclinical
Molecular Formula: C27H24F3NO4
Molecular Weight: 483.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccccc1)C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCc2ccc(CO)cc2)O1
Standard InChI: InChI=1S/C27H24F3NO4/c28-27(29,30)22-12-10-20(11-13-22)21-14-24(26(33)31-23-4-2-1-3-5-23)35-25(15-21)34-17-19-8-6-18(16-32)7-9-19/h1-14,21,25,32H,15-17H2,(H,31,33)/t21-,25+/m0/s1
Standard InChI Key: VTJDICLTSJPXBA-SQJMNOBHSA-N
Associated Targets(Human)
KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
HepG2 (196354 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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GMNN Tbio Geminin (128009 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
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Associated Targets(non-human)
NS1 Nonstructural protein 1 (33327 Activities)
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Plasmodium falciparum (966862 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: 483.49 | Molecular Weight (Monoisotopic): 483.1657 | AlogP: 5.77 | #Rotatable Bonds: 7 |
| Polar Surface Area: 67.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.62 | CX Basic pKa: | CX LogP: 5.23 | CX LogD: 5.23 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.45 | Np Likeness Score: -0.18 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):