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ID: ALA1497357
Max Phase: Preclinical
Molecular Formula: C19H18FN3O7S
Molecular Weight: 451.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)Oc2cc(N)n(S(=O)(=O)c3ccc(F)cc3)n2)cc(OC)c1OC
Standard InChI: InChI=1S/C19H18FN3O7S/c1-27-14-8-11(9-15(28-2)18(14)29-3)19(24)30-17-10-16(21)23(22-17)31(25,26)13-6-4-12(20)5-7-13/h4-10H,21H2,1-3H3
Standard InChI Key: ZJOKTZVLFABJFS-UHFFFAOYSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase MLL 17327 Activities
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
Beta-lactamase AmpC 62480 Activities
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Plasmodium falciparum 966862 Activities
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mRNA interferase MazF 968 Activities
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MEF 1005 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: 451.43 | Molecular Weight (Monoisotopic): 451.0849 | AlogP: 2.09 | #Rotatable Bonds: 7 |
| Polar Surface Area: 131.97 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.39 | CX LogD: 2.39 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.54 | Np Likeness Score: -1.03 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):