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ID: ALA1392987
Max Phase: Preclinical
Molecular Formula: C23H18N4O2S
Molecular Weight: 414.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(SCC(=O)Nc2ccc3c(c2)oc2ccccc23)nnc1-c1ccccc1
Standard InChI: InChI=1S/C23H18N4O2S/c1-27-22(15-7-3-2-4-8-15)25-26-23(27)30-14-21(28)24-16-11-12-18-17-9-5-6-10-19(17)29-20(18)13-16/h2-13H,14H2,1H3,(H,24,28)
Standard InChI Key: XSQXHRXJCIKADP-UHFFFAOYSA-N
Associated Targets(Human)
Regulator of G-protein signaling 12 93 Activities
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
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Lysine-specific demethylase 4D-like 40243 Activities
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Microtubule-associated protein tau 95507 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Aldehyde dehydrogenase 1A1 77053 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Arachidonate 15-lipoxygenase 7108 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Estrogen receptor alpha 17718 Activities
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Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
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DNA polymerase beta 23632 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Probable DNA dC->dU-editing enzyme APOBEC-3A 890 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ATPase family AAA domain-containing protein 5 122566 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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Geminin 128009 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Aberrant vpr protein 14595 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: 414.49 | Molecular Weight (Monoisotopic): 414.1150 | AlogP: 5.11 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.95 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.14 | CX Basic pKa: 1.39 | CX LogP: 4.23 | CX LogD: 4.23 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.40 | Np Likeness Score: -1.94 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):