ID: ALA5197421
Chembl Id: CHEMBL5197421
PubChem CID: 132507781
Max Phase: Preclinical
Molecular Formula: C28H35N9O8
Molecular Weight: 625.64
Associated Items:
Canonical SMILES: CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](C[C@H](CC[C@H](N)C(=O)O)CNC(=N)N)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21
Standard InChI: InChI=1S/C28H35N9O8/c1-14(38)43-21-19(10-16(11-32-28(30)31)8-9-18(29)27(41)42)45-26(22(21)44-15(2)39)37-13-35-20-23(33-12-34-24(20)37)36-25(40)17-6-4-3-5-7-17/h3-7,12-13,16,18-19,21-22,26H,8-11,29H2,1-2H3,(H,41,42)(H4,30,31,32)(H,33,34,36,40)/t16-,18-,19+,21+,22+,26+/m0/s1
Standard InChI Key: PIPIGVDBQNOVRQ-AJMRDRLISA-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: 625.64 | Molecular Weight (Monoisotopic): 625.2609 | AlogP: 0.52 | #Rotatable Bonds: 13 |
| Polar Surface Area: 259.75 | Molecular Species: ZWITTERION | HBA: 13 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 2.03 | CX Basic pKa: 11.97 | CX LogP: -1.45 | CX LogD: -3.44 |
| Aromatic Rings: 3 | Heavy Atoms: 45 | QED Weighted: 0.09 | Np Likeness Score: 0.64 |
| 1. Talukdar A, Mukherjee A, Bhattacharya D.. (2022) Fascinating Transformation of SAM-Competitive Protein Methyltransferase Inhibitors from Nucleoside Analogues to Non-Nucleoside Analogues., 65 (3.0): [PMID:35014841] [10.1021/acs.jmedchem.1c01208] |
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