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ID: ALA1571747
Max Phase: Preclinical
Molecular Formula: C13H12N4O3
Molecular Weight: 272.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)Cc1cc(O)n(-c2nc3ccccc3[nH]2)n1
Standard InChI: InChI=1S/C13H12N4O3/c1-20-12(19)7-8-6-11(18)17(16-8)13-14-9-4-2-3-5-10(9)15-13/h2-6,18H,7H2,1H3,(H,14,15)
Standard InChI Key: WXZOESBZOHFYIS-UHFFFAOYSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
LNCaP (8286 Activities)
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DU-145 (51482 Activities)
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PC-3 (62116 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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KDM4B Tchem Lysine-specific demethylase 4B (165 Activities)
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KDM4C Tchem Lysine-specific demethylase 4C (1129 Activities)
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KDM4D Tchem Lysine-specific demethylase 4D (224 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: 272.26 | Molecular Weight (Monoisotopic): 272.0909 | AlogP: 1.17 | #Rotatable Bonds: 3 |
| Polar Surface Area: 93.03 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.79 | CX Basic pKa: 4.05 | CX LogP: 1.64 | CX LogD: 0.45 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.70 | Np Likeness Score: -1.34 |
References
| 1. PubChem BioAssay data set, |
| 2. Carter DM, Specker E, Małecki PH, Przygodda J, Dudaniec K, Weiss MS, Heinemann U, Nazaré M, Gohlke U.. (2021) Enhanced Properties of a Benzimidazole Benzylpyrazole Lysine Demethylase Inhibitor: Mechanism-of-Action, Binding Site Analysis, and Activity in Cellular Models of Prostate Cancer., 64 (19.0): [PMID:34555281] [10.1021/acs.jmedchem.1c00693] |
| 3. Wu Q, Young B, Wang Y, Davidoff AM, Rankovic Z, Yang J.. (2022) Recent Advances with KDM4 Inhibitors and Potential Applications., 65 (14.0): [PMID:35838529] [10.1021/acs.jmedchem.2c00680] |
Source
Source(2):