| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266117
Max Phase: Preclinical
Molecular Formula: C21H36N10O3S
Molecular Weight: 508.65
Associated Items:
Representations
Canonical SMILES: C[C@@H]1[C@H](O)[C@@H](CSCCCNC(=N)NCCCC[C@@H](N)C(N)=O)O[C@H]1n1cnc2c(N)ncnc21
Standard InChI: InChI=1S/C21H36N10O3S/c1-12-16(32)14(34-20(12)31-11-30-15-17(23)28-10-29-19(15)31)9-35-8-4-7-27-21(25)26-6-3-2-5-13(22)18(24)33/h10-14,16,20,32H,2-9,22H2,1H3,(H2,24,33)(H2,23,28,29)(H3,25,26,27)/t12-,13-,14-,16+,20-/m1/s1
Standard InChI Key: HWGPUBUWBOCZRP-JWCPYIQLSA-N
Associated Targets(Human)
PRMT1 Tchem Protein-arginine N-methyltransferase 1 (867 Activities)
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: 508.65 | Molecular Weight (Monoisotopic): 508.2693 | AlogP: -0.48 | #Rotatable Bonds: 13 |
| Polar Surface Area: 216.10 | Molecular Species: BASE | HBA: 11 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 13 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 13.80 | CX Basic pKa: 12.23 | CX LogP: -1.26 | CX LogD: -4.57 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.10 | Np Likeness Score: 0.42 |
References
| 1. Fu S, Zheng Q, Zhang D, Lin C, Ouyang L, Zhang J, Chen L.. (2022) Medicinal chemistry strategies targeting PRMT5 for cancer therapy., 244 [PMID:36274274] [10.1016/j.ejmech.2022.114842] |
Source
Source(1):