| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3590417
Max Phase: Preclinical
Molecular Formula: C22H27N5O2
Molecular Weight: 393.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNCCN(C)Cc1n[nH]cc1-c1ccc(Oc2ccccc2C(=O)NC)cc1
Standard InChI: InChI=1S/C22H27N5O2/c1-23-12-13-27(3)15-20-19(14-25-26-20)16-8-10-17(11-9-16)29-21-7-5-4-6-18(21)22(28)24-2/h4-11,14,23H,12-13,15H2,1-3H3,(H,24,28)(H,25,26)
Standard InChI Key: LIVCXRSDQOQURR-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: 393.49 | Molecular Weight (Monoisotopic): 393.2165 | AlogP: 2.88 | #Rotatable Bonds: 9 |
| Polar Surface Area: 82.28 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.79 | CX Basic pKa: 9.93 | CX LogP: 2.16 | CX LogD: -0.30 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.52 | Np Likeness Score: -1.17 |
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):