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ID: ALA1354313
Max Phase: Preclinical
Molecular Formula: C22H19N3O3S
Molecular Weight: 405.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)Nc2cccc(-c3nc4cccnc4s3)c2C)c(OC)c1
Standard InChI: InChI=1S/C22H19N3O3S/c1-13-15(21-25-18-8-5-11-23-22(18)29-21)6-4-7-17(13)24-20(26)16-10-9-14(27-2)12-19(16)28-3/h4-12H,1-3H3,(H,24,26)
Standard InChI Key: OCTDWBMVECDYJD-UHFFFAOYSA-N
Associated Targets(Human)
THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)
MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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POLK Tbio DNA polymerase kappa (8653 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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Associated Targets(non-human)
FTL Ferritin light chain (43324 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: 405.48 | Molecular Weight (Monoisotopic): 405.1147 | AlogP: 4.94 | #Rotatable Bonds: 5 |
| Polar Surface Area: 73.34 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.14 | CX LogP: 4.58 | CX LogD: 4.58 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.51 | Np Likeness Score: -1.66 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):