| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3414627
Max Phase: Preclinical
Molecular Formula: C20H13Cl2N6NaO5S
Molecular Weight: 521.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/N=N/c2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc(Cl)n4)ccc3c2O)cc1.[Na+]
Standard InChI: InChI=1S/C20H14Cl2N6O5S.Na/c1-33-13-5-2-11(3-6-13)27-28-16-15(34(30,31)32)9-10-8-12(4-7-14(10)17(16)29)23-20-25-18(21)24-19(22)26-20;/h2-9,29H,1H3,(H,30,31,32)(H,23,24,25,26);/q;+1/p-1/b28-27+;
Standard InChI Key: BZBNRRHPBNTVMD-RXQWRGDBSA-M
Associated Targets(Human)
Histone-arginine methyltransferase CARM1 564 Activities
Protein-arginine N-methyltransferase 1 867 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 521.34 | Molecular Weight (Monoisotopic): 520.0123 | AlogP: 5.45 | #Rotatable Bonds: 6 |
| Polar Surface Area: 159.25 | Molecular Species: ACID | HBA: 10 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: -2.70 | CX Basic pKa: 0.05 | CX LogP: 3.95 | CX LogD: 3.53 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.22 | Np Likeness Score: -0.75 |
References
| 1. Kaniskan HÜ, Konze KD, Jin J.. (2015) Selective inhibitors of protein methyltransferases., 58 (4): [PMID:25406853] [10.1021/jm501234a] |
Source
Source(1):