| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1087234
Max Phase: Preclinical
Molecular Formula: C22H25F3N6O
Molecular Weight: 446.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2N)c1
Standard InChI: InChI=1S/C22H25F3N6O/c1-27-9-10-28-13-15-5-4-7-17(11-15)31-19(12-20(30-31)22(23,24)25)21(32)29-14-16-6-2-3-8-18(16)26/h2-8,11-12,27-28H,9-10,13-14,26H2,1H3,(H,29,32)
Standard InChI Key: MWQMYWYAOGIVAO-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: 446.48 | Molecular Weight (Monoisotopic): 446.2042 | AlogP: 2.71 | #Rotatable Bonds: 9 |
| Polar Surface Area: 97.00 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.71 | CX Basic pKa: 9.61 | CX LogP: 2.41 | CX LogD: 0.20 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.30 | Np Likeness Score: -1.27 |
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):