| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3589042
Max Phase: Preclinical
Molecular Formula: C23H29N5O2
Molecular Weight: 407.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNCCN(C)Cc1c[nH]nc1-c1ccc(Oc2cccc(C(=O)N(C)C)c2)cc1
Standard InChI: InChI=1S/C23H29N5O2/c1-24-12-13-28(4)16-19-15-25-26-22(19)17-8-10-20(11-9-17)30-21-7-5-6-18(14-21)23(29)27(2)3/h5-11,14-15,24H,12-13,16H2,1-4H3,(H,25,26)
Standard InChI Key: UOYRGGRFVPHLEJ-UHFFFAOYSA-N
Associated Targets(Human)
Protein arginine N-methyltransferase 8 122 Activities
Protein arginine N-methyltransferase 6 321 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Protein-arginine N-methyltransferase 1 867 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 407.52 | Molecular Weight (Monoisotopic): 407.2321 | AlogP: 3.22 | #Rotatable Bonds: 9 |
| Polar Surface Area: 73.49 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.94 | CX LogP: 2.69 | CX LogD: 0.22 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.57 | Np Likeness Score: -1.55 |
References
| 1. Mitchell LH, Drew AE, Ribich SA, Rioux N, Swinger KK, Jacques SL, Lingaraj T, Boriack-Sjodin PA, Waters NJ, Wigle TJ, Moradei O, Jin L, Riera T, Porter-Scott M, Moyer MP, Smith JJ, Chesworth R, Copeland RA.. (2015) Aryl Pyrazoles as Potent Inhibitors of Arginine Methyltransferases: Identification of the First PRMT6 Tool Compound., 6 (6): [PMID:26101569] [10.1021/acsmedchemlett.5b00071] |
Source
Source(1):