| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1087115
Max Phase: Preclinical
Molecular Formula: C23H23F6N5O2
Molecular Weight: 515.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2OC(F)(F)F)c1
Standard InChI: InChI=1S/C23H23F6N5O2/c1-30-9-10-31-13-15-5-4-7-17(11-15)34-18(12-20(33-34)22(24,25)26)21(35)32-14-16-6-2-3-8-19(16)36-23(27,28)29/h2-8,11-12,30-31H,9-10,13-14H2,1H3,(H,32,35)
Standard InChI Key: CGHYVYWFJZTCTO-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: 515.46 | Molecular Weight (Monoisotopic): 515.1756 | AlogP: 4.03 | #Rotatable Bonds: 10 |
| Polar Surface Area: 80.21 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.88 | CX Basic pKa: 9.61 | CX LogP: 4.67 | CX LogD: 2.46 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.28 | Np Likeness Score: -1.38 |
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):