| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5278223
Max Phase: Preclinical
Molecular Formula: C24H41N15O6S
Molecular Weight: 667.76
Associated Items:
Representations
Canonical SMILES: N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@H](CCNC(=N)NCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
Standard InChI: InChI=1S/C24H41N15O6S/c25-11(2-1-4-31-23(28)29)21(44)33-6-14(40)38-12(19(27)43)3-5-32-24(30)37-10-46-7-13-16(41)17(42)22(45-13)39-9-36-15-18(26)34-8-35-20(15)39/h8-9,11-13,16-17,22,41-42H,1-7,10,25H2,(H2,27,43)(H,33,44)(H,38,40)(H2,26,34,35)(H4,28,29,31)(H3,30,32,37)/t11-,12+,13+,16+,17+,22+/m0/s1
Standard InChI Key: IPKVUIWZYZMQPU-NWWWNNGFSA-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: 667.76 | Molecular Weight (Monoisotopic): 667.3085 | AlogP: -5.10 | #Rotatable Bonds: 17 |
| Polar Surface Area: 356.43 | Molecular Species: BASE | HBA: 15 | HBD: 13 |
| #RO5 Violations: 3 | HBA (Lipinski): 21 | HBD (Lipinski): 17 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.07 | CX Basic pKa: 11.81 | CX LogP: -6.22 | CX LogD: -11.56 |
| Aromatic Rings: 2 | Heavy Atoms: 46 | QED Weighted: 0.03 | Np Likeness Score: 0.40 |
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):