| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1088568
Max Phase: Preclinical
Molecular Formula: C24H26F3N7O
Molecular Weight: 485.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2nc3ccccc3n2C)c1
Standard InChI: InChI=1S/C24H26F3N7O/c1-28-10-11-29-14-16-6-5-7-17(12-16)34-20(13-21(32-34)24(25,26)27)23(35)30-15-22-31-18-8-3-4-9-19(18)33(22)2/h3-9,12-13,28-29H,10-11,14-15H2,1-2H3,(H,30,35)
Standard InChI Key: SHWXIBNHWAGZQI-UHFFFAOYSA-N
Associated Targets(non-human)
Carm1 Histone-arginine methyltransferase CARM1 (53 Activities)
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: 485.51 | Molecular Weight (Monoisotopic): 485.2151 | AlogP: 3.02 | #Rotatable Bonds: 9 |
| Polar Surface Area: 88.80 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.59 | CX Basic pKa: 9.61 | CX LogP: 2.82 | CX LogD: 0.61 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.32 | Np Likeness Score: -1.69 |
References
| 1. Therrien E, Larouche G, Manku S, Allan M, Nguyen N, Styhler S, Robert MF, Goulet AC, Besterman JM, Nguyen H, Wahhab A.. (2009) 1,2-Diamines as inhibitors of co-activator associated arginine methyltransferase 1 (CARM1)., 19 (23): [PMID:19836951] [10.1016/j.bmcl.2009.09.110] |
Source
Source(1):