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ID: ALA4212905
Max Phase: Preclinical
Molecular Formula: C30H42N4O3
Molecular Weight: 506.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1ccc(-c2cc(NCC3CCN(C)CC3)c3cc(OC)c(OCCCN4CCCC4)cc3n2)o1
Standard InChI: InChI=1S/C30H42N4O3/c1-4-23-8-9-28(37-23)27-19-25(31-21-22-10-15-33(2)16-11-22)24-18-29(35-3)30(20-26(24)32-27)36-17-7-14-34-12-5-6-13-34/h8-9,18-20,22H,4-7,10-17,21H2,1-3H3,(H,31,32)
Standard InChI Key: PQJVPCANHLGIOZ-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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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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BRD2 Tchem Bromodomain-containing protein 2 (1296 Activities)
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CREBBP Tchem CREB-binding protein (1602 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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KDM4C Tchem Lysine-specific demethylase 4C (1129 Activities)
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KDM6B Tchem Lysine-specific demethylase 6B (280 Activities)
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KDM3A Tchem Lysine-specific demethylase 3A (116 Activities)
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PRMT1 Tchem Protein-arginine N-methyltransferase 1 (867 Activities)
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OCI-Ly3 (192 Activities)
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OCI-Ly10 (340 Activities)
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THLE-2 (239 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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KCNH2 Tclin HERG (29587 Activities)
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KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
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SETD7 Tchem Histone-lysine N-methyltransferase SETD7 (390 Activities)
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SUV39H1 Tchem Histone-lysine N-methyltransferase SUV39H1 (101 Activities)
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SUV39H2 Tchem Histone-lysine N-methyltransferase SUV39H2 (524 Activities)
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PRMT3 Tchem Protein arginine N-methyltransferase 3 (219 Activities)
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CARM1 Tchem Histone-arginine methyltransferase CARM1 (564 Activities)
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PRMT5 Tchem Protein arginine N-methyltransferase 5 (1273 Activities)
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PRMT6 Tchem Protein arginine N-methyltransferase 6 (321 Activities)
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PRMT8 Tchem Protein arginine N-methyltransferase 8 (122 Activities)
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EZH1 Tchem Histone-lysine N-methyltransferase EZH1 (112 Activities)
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EZH2 Tclin Histone-lysine N-methyltransferase EZH2 (2012 Activities)
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SETD2 Tchem Histone-lysine N-methyltransferase SETD2 (119 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: 506.69 | Molecular Weight (Monoisotopic): 506.3257 | AlogP: 5.68 | #Rotatable Bonds: 11 |
| 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: 9.58 | CX LogP: 4.08 | CX LogD: 0.33 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.34 | Np Likeness Score: -1.02 |
References
| 1. Rabal O, Sánchez-Arias JA, San José-Enériz E, Agirre X, de Miguel I, Garate L, Miranda E, Sáez E, Roa S, Martínez-Climent JA, Liu Y, Wu W, Xu M, Prosper F, Oyarzabal J.. (2018) Detailed Exploration around 4-Aminoquinolines Chemical Space to Navigate the Lysine Methyltransferase G9a and DNA Methyltransferase Biological Spaces., 61 (15): [PMID:29890830] [10.1021/acs.jmedchem.7b01925] |
Source
Source(1):