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ID: ALA4162911
Max Phase: Preclinical
Molecular Formula: C30H40N4O3
Molecular Weight: 504.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(NC3CCN(C4CC4)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
Standard InChI: InChI=1S/C30H40N4O3/c1-21-6-9-28(37-21)27-19-25(31-22-10-15-34(16-11-22)23-7-8-23)24-18-29(35-2)30(20-26(24)32-27)36-17-5-14-33-12-3-4-13-33/h6,9,18-20,22-23H,3-5,7-8,10-17H2,1-2H3,(H,31,32)
Standard InChI Key: BIJYNDLTSDYKHJ-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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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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Associated Targets(non-human)
Dnmt3b DNA (cytosine-5)-methyltransferase 3B (8 Activities)
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Mus musculus (284745 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: 504.68 | Molecular Weight (Monoisotopic): 504.3100 | AlogP: 5.72 | #Rotatable Bonds: 10 |
| Polar Surface Area: 63.00 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.39 | CX LogP: 3.56 | CX LogD: 0.19 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.35 | 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):