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ID: ALA2169917
Max Phase: Preclinical
Molecular Formula: C20H17N3O3
Molecular Weight: 347.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccnc(-c2cc(C(=O)NCCc3ccccc3)ccn2)c1
Standard InChI: InChI=1S/C20H17N3O3/c24-19(23-9-6-14-4-2-1-3-5-14)15-7-10-21-17(12-15)18-13-16(20(25)26)8-11-22-18/h1-5,7-8,10-13H,6,9H2,(H,23,24)(H,25,26)
Standard InChI Key: DSGOLESVOJUGOK-UHFFFAOYSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
KDM5B Tchem Lysine-specific demethylase 5B (814 Activities)
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KDM5A Tchem Lysine-specific demethylase 5A (893 Activities)
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A549 (127892 Activities)
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KDM5C Tchem Lysine-specific demethylase 5C (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: 347.37 | Molecular Weight (Monoisotopic): 347.1270 | AlogP: 2.81 | #Rotatable Bonds: 6 |
| Polar Surface Area: 92.18 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.59 | CX Basic pKa: 1.35 | CX LogP: 2.70 | CX LogD: -0.65 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.72 | Np Likeness Score: -0.67 |
References
| 1. Decarlo D, Hadden MK.. (2012) Oncoepigenomics: making histone lysine methylation count., 56 [PMID:22975593] [10.1016/j.ejmech.2012.08.010] |
| 2. Jones P. (2012) Development of second generation epigenetic agents, 3 (2): [10.1039/C1MD00199J] |
| 3. Fu YD, Huang MJ, Guo JW, You YZ, Liu HM, Huang LH, Yu B.. (2020) Targeting histone demethylase KDM5B for cancer treatment., 208 [PMID:32883639] [10.1016/j.ejmech.2020.112760] |
| 4. Yang GJ, Wu J, Miao L, Zhu MH, Zhou QJ, Lu XJ, Lu JF, Leung CH, Ma DL, Chen J.. (2021) Pharmacological inhibition of KDM5A for cancer treatment., 226 [PMID:34555614] [10.1016/j.ejmech.2021.113855] |
Source
Source(1):