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ID: ALA1338773
Max Phase: Preclinical
Molecular Formula: C19H20N2O2
Molecular Weight: 308.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C)c(NC(=O)CN2C(=O)CCc3ccccc32)c1
Standard InChI: InChI=1S/C19H20N2O2/c1-13-7-8-14(2)16(11-13)20-18(22)12-21-17-6-4-3-5-15(17)9-10-19(21)23/h3-8,11H,9-10,12H2,1-2H3,(H,20,22)
Standard InChI Key: IZMRYLPCDSAMJL-UHFFFAOYSA-N
Associated Targets(Human)
Cellular tumor antigen p53 48468 Activities
Prelamin-A/C 36751 Activities
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Microtubule-associated protein tau 95507 Activities
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DNA polymerase beta 23632 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Histone acetyltransferase GCN5 14285 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase kappa 8653 Activities
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HEK293 82097 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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TAR DNA-binding protein 43 40113 Activities
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Galactocerebrosidase 1984 Activities
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Associated Targets(non-human)
Luciferin 4-monooxygenase 66902 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: 308.38 | Molecular Weight (Monoisotopic): 308.1525 | AlogP: 3.22 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.26 | CX Basic pKa: | CX LogP: 3.32 | CX LogD: 3.32 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.95 | Np Likeness Score: -1.86 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):