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ID: ALA5195846
Max Phase: Preclinical
Molecular Formula: C17H23N3O2
Molecular Weight: 301.39
Associated Items:
Representations
Canonical SMILES: COc1cc2c(N)ccnc2cc1OCCCN1CCCC1
Standard InChI: InChI=1S/C17H23N3O2/c1-21-16-11-13-14(18)5-6-19-15(13)12-17(16)22-10-4-9-20-7-2-3-8-20/h5-6,11-12H,2-4,7-10H2,1H3,(H2,18,19)
Standard InChI Key: QHYRXLJGNSPRGA-UHFFFAOYSA-N
Associated Targets(Human)
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
EHMT1 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 5 (407 Activities)
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SETDB1 Tbio Histone-lysine N-methyltransferase SETDB1 (88 Activities)
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SUV39H1 Tchem Histone-lysine N-methyltransferase SUV39H1 (101 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 301.39 | Molecular Weight (Monoisotopic): 301.1790 | AlogP: 2.69 | #Rotatable Bonds: 6 |
| Polar Surface Area: 60.61 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.33 | CX LogP: 1.47 | CX LogD: -1.39 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.83 | Np Likeness Score: -0.79 |
References
| 1. Randazzo P, Sinisi R, Gornati D, Bertuolo S, Bencheva L, De Matteo M, Nibbio M, Monteagudo E, Turcano L, Bianconi V, Peruzzi G, Summa V, Bresciani A, Mozzetta C, Di Fabio R.. (2022) Identification and in vitro characterization of a new series of potent and highly selective G9a inhibitors as novel anti-fibroadipogenic agents., 72 [PMID:35718104] [10.1016/j.bmcl.2022.128858] |
Source
Source(1):