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ID: ALA1331084
Max Phase: Preclinical
Molecular Formula: C25H23F3N6O2
Molecular Weight: 496.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cnn(C23CC4CC(CC(C4)C2)C3)c1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12
Standard InChI: InChI=1S/C25H23F3N6O2/c26-25(27,28)21-7-19(20-2-1-3-36-20)32-22-18(12-30-34(21)22)23(35)31-17-11-29-33(13-17)24-8-14-4-15(9-24)6-16(5-14)10-24/h1-3,7,11-16H,4-6,8-10H2,(H,31,35)
Standard InChI Key: JROZBVPBTMTIPB-UHFFFAOYSA-N
Associated Targets(Human)
Survival motor neuron protein 34246 Activities
Estrogen receptor beta 9272 Activities
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Estrogen receptor alpha 17718 Activities
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MAP kinase ERK2 25055 Activities
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Glyceraldehyde-3-phosphate dehydrogenase liver 1284 Activities
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Neuropeptide S receptor 15785 Activities
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Beta-glucocerebrosidase 14647 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Arachidonate 15-lipoxygenase, type II 7244 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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HEK293 82097 Activities
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Ataxin-2 54410 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Bcl-2-related protein A1 724 Activities
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Cruzipain 33337 Activities
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Nuclear receptor ROR-gamma 89407 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: 496.49 | Molecular Weight (Monoisotopic): 496.1835 | AlogP: 5.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 90.25 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.54 | CX Basic pKa: 1.27 | CX LogP: 4.16 | CX LogD: 4.16 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.41 | Np Likeness Score: -1.80 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
Source
Source(1):