ID: ALA5268138
Chembl Id: CHEMBL5268138
Max Phase: Preclinical
Molecular Formula: C20H24ClN7O7S
Molecular Weight: 541.97
Associated Items:
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)S(=O)(=O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C20H24ClN7O7S/c21-10-1-3-11(4-2-10)36(33,34)27(6-5-12(22)20(31)32)7-13-15(29)16(30)19(35-13)28-9-26-14-17(23)24-8-25-18(14)28/h1-4,8-9,12-13,15-16,19,29-30H,5-7,22H2,(H,31,32)(H2,23,24,25)/t12-,13+,15+,16+,19+/m0/s1
Standard InChI Key: PCVJSFMEGWHQGZ-BPAMBQHCSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 541.97 | Molecular Weight (Monoisotopic): 541.1146 | AlogP: -0.83 | #Rotatable Bonds: 9 |
| Polar Surface Area: 220.01 | Molecular Species: ZWITTERION | HBA: 12 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.23 | CX Basic pKa: 9.09 | CX LogP: -3.25 | CX LogD: -3.26 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.22 | Np Likeness Score: -0.07 |
| 1. Schwickert M, Zimmermann RA, Habeck T, Hoba SN, Nidoieva Z, Fischer TR, Stark MM, Kersten C, Lermyte F, Helm M, Schirmeister T.. (2023) Covalent S-Adenosylhomocysteine-Based DNA Methyltransferase 2 Inhibitors with a New Type of Aryl Warhead., 14 (6): [PMID:37312859] [10.1021/acsmedchemlett.3c00062] |
Source(1):
