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ID: ALA3198149
Max Phase: Preclinical
Molecular Formula: C29H30F3N3O4
Molecular Weight: 427.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCNc1c(-c2ccc(-c3ccc(C(C)=O)cc3)c(OC)c2)nc2cc(C)ccn12.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C27H29N3O2.C2HF3O2/c1-5-6-14-28-27-26(29-25-16-18(2)13-15-30(25)27)22-11-12-23(24(17-22)32-4)21-9-7-20(8-10-21)19(3)31;3-2(4,5)1(6)7/h7-13,15-17,28H,5-6,14H2,1-4H3;(H,6,7)
Standard InChI Key: CMAIGDCWBPPJBV-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4A 52245 Activities
Nuclear factor erythroid 2-related factor 2 95332 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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DNA polymerase iota 116820 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Geminin 128009 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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Alpha-synuclein 10960 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Associated Targets(non-human)
Beta-galactosidase 1278 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: 427.55 | Molecular Weight (Monoisotopic): 427.2260 | AlogP: 6.40 | #Rotatable Bonds: 8 |
| Polar Surface Area: 55.63 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.66 | CX LogP: 5.24 | CX LogD: 5.17 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.26 | Np Likeness Score: -1.12 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):