ID: ALA3770973
Chembl Id: CHEMBL3770973
PubChem CID: 66575838
Max Phase: Preclinical
Molecular Formula: C22H28BrN3O3
Molecular Weight: 462.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(C)c(CNC(=O)c2cc(Br)cc(N(C)C3CCOCC3)c2C)c(=O)[nH]1
Standard InChI: InChI=1S/C22H28BrN3O3/c1-13-9-14(2)25-22(28)19(13)12-24-21(27)18-10-16(23)11-20(15(18)3)26(4)17-5-7-29-8-6-17/h9-11,17H,5-8,12H2,1-4H3,(H,24,27)(H,25,28)
Standard InChI Key: JNTZMURDCWYVPI-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 462.39 | Molecular Weight (Monoisotopic): 461.1314 | AlogP: 3.61 | #Rotatable Bonds: 5 |
| Polar Surface Area: 74.43 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.64 | CX Basic pKa: 2.34 | CX LogP: 2.49 | CX LogD: 2.49 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.71 | Np Likeness Score: -1.25 |
| 1. Kuntz KW, Campbell JE, Keilhack H, Pollock RM, Knutson SK, Porter-Scott M, Richon VM, Sneeringer CJ, Wigle TJ, Allain CJ, Majer CR, Moyer MP, Copeland RA, Chesworth R.. (2016) The Importance of Being Me: Magic Methyls, Methyltransferase Inhibitors, and the Discovery of Tazemetostat., 59 (4): [PMID:26769278] [10.1021/acs.jmedchem.5b01501] |
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