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ID: ALA1338601
Max Phase: Preclinical
Molecular Formula: C24H26ClF3N4O3
Molecular Weight: 510.94
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)NCCCNc1ncc(C(F)(F)F)cc1Cl
Standard InChI: InChI=1S/C24H26ClF3N4O3/c1-16-9-10-23(32(16)22(34)35-2,14-17-7-4-3-5-8-17)21(33)30-12-6-11-29-20-19(25)13-18(15-31-20)24(26,27)28/h3-5,7-10,13,15-16H,6,11-12,14H2,1-2H3,(H,29,31)(H,30,33)/t16-,23+/m1/s1
Standard InChI Key: WPAUIKGBCFXUMT-MWTRTKDXSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 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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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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Associated Targets(non-human)
Cruzipain (33337 Activities)
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lef Anthrax lethal factor (7585 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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MSRA Mitochondrial peptide methionine sulfoxide reductase (338 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: 510.94 | Molecular Weight (Monoisotopic): 510.1646 | AlogP: 4.68 | #Rotatable Bonds: 8 |
| Polar Surface Area: 83.56 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.73 | CX LogP: 4.20 | CX LogD: 4.20 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.40 | Np Likeness Score: -0.95 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):