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ID: ALA4162206
Max Phase: Preclinical
Molecular Formula: C31H48N4O2
Molecular Weight: 508.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(NC3CCN(C(C)C)CC3)cc(C3CCCCC3)nc2cc1OCCCN1CCCC1
Standard InChI: InChI=1S/C31H48N4O2/c1-23(2)35-17-12-25(13-18-35)32-28-21-27(24-10-5-4-6-11-24)33-29-22-31(30(36-3)20-26(28)29)37-19-9-16-34-14-7-8-15-34/h20-25H,4-19H2,1-3H3,(H,32,33)
Standard InChI Key: FQOJFAZVDGPADJ-UHFFFAOYSA-N
Associated Targets(Human)
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
DNMT1 Tclin DNA (cytosine-5)-methyltransferase 1 (978 Activities)
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OCI-Ly3 (192 Activities)
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OCI-Ly10 (340 Activities)
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MV4-11 (7307 Activities)
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THLE-2 (239 Activities)
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EHMT1 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 5 (407 Activities)
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DNMT3A Tclin DNA (cytosine-5)-methyltransferase 3A (310 Activities)
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Associated Targets(non-human)
Dnmt3b DNA (cytosine-5)-methyltransferase 3B (8 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: 508.75 | Molecular Weight (Monoisotopic): 508.3777 | AlogP: 6.44 | #Rotatable Bonds: 10 |
| Polar Surface Area: 49.86 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.72 | CX LogP: 4.82 | CX LogD: -0.13 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.37 | Np Likeness Score: -1.12 |
References
| 1. Rabal O, San José-Enériz E, Agirre X, Sánchez-Arias JA, Vilas-Zornoza A, Ugarte A, de Miguel I, Miranda E, Garate L, Fraga M, Santamarina P, Fernandez Perez R, Ordoñez R, Sáez E, Roa S, García-Barchino MJ, Martínez-Climent JA, Liu Y, Wu W, Xu M, Prosper F, Oyarzabal J.. (2018) Discovery of Reversible DNA Methyltransferase and Lysine Methyltransferase G9a Inhibitors with Antitumoral in Vivo Efficacy., 61 (15): [PMID:29953809] [10.1021/acs.jmedchem.7b01926] |
Source
Source(1):