ID: ALA3769571
Chembl Id: CHEMBL3769571
PubChem CID: 66576313
Max Phase: Preclinical
Molecular Formula: C23H30ClN3O3
Molecular Weight: 431.96
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN(c1cc(Cl)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
Standard InChI: InChI=1S/C23H30ClN3O3/c1-5-27(18-6-8-30-9-7-18)21-12-17(24)11-19(16(21)4)22(28)25-13-20-14(2)10-15(3)26-23(20)29/h10-12,18H,5-9,13H2,1-4H3,(H,25,28)(H,26,29)
Standard InChI Key: WTLMWQKFNDPIPC-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 |
|---|
| Molecular Weight: 431.96 | Molecular Weight (Monoisotopic): 431.1976 | AlogP: 3.89 | #Rotatable Bonds: 6 |
| 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: 3.02 | CX LogP: 2.69 | CX LogD: 2.69 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.73 | Np Likeness Score: -1.34 |
| 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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