| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5205028
Max Phase: Preclinical
Molecular Formula: C24H15ClF3N5O
Molecular Weight: 481.87
Associated Items:
Representations
Canonical SMILES: O=c1c(-c2ccc(Cl)cc2)c2nc(NCC(F)(F)F)ncc2cn1-c1ccc2ncccc2c1
Standard InChI: InChI=1S/C24H15ClF3N5O/c25-17-5-3-14(4-6-17)20-21-16(11-30-23(32-21)31-13-24(26,27)28)12-33(22(20)34)18-7-8-19-15(10-18)2-1-9-29-19/h1-12H,13H2,(H,31,32)
Standard InChI Key: HEYUVJFLGRWFDO-UHFFFAOYSA-N
Associated Targets(Human)
S-adenosylmethionine synthase isoform type-2 713 Activities
Pregnane X receptor 6667 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: | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 481.87 | Molecular Weight (Monoisotopic): 481.0917 | AlogP: 5.62 | #Rotatable Bonds: 4 |
| Polar Surface Area: 72.70 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.14 | CX LogP: 4.00 | CX LogD: 3.20 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.36 | Np Likeness Score: -1.42 |
References
| 1. Li M, Konteatis Z, Nagaraja N, Chen Y, Zhou S, Ma G, Gross S, Marjon K, Hyer ML, Mandley E, Lein M, Padyana AK, Jin L, Tong S, Peters R, Murtie J, Travins J, Medeiros M, Liu P, Frank V, Judd ET, Biller SA, Marks KM, Sui Z, Reznik SK.. (2022) Leveraging Structure-Based Drug Design to Identify Next-Generation MAT2A Inhibitors, Including Brain-Penetrant and Peripherally Efficacious Leads., 65 (6.0): [PMID:35293760] [10.1021/acs.jmedchem.1c01595] |
Source
Source(1):