| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1087877
Max Phase: Preclinical
Molecular Formula: C23H24F3N7O
Molecular Weight: 471.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2nc3ccccc3[nH]2)c1
Standard InChI: InChI=1S/C23H24F3N7O/c1-27-9-10-28-13-15-5-4-6-16(11-15)33-19(12-20(32-33)23(24,25)26)22(34)29-14-21-30-17-7-2-3-8-18(17)31-21/h2-8,11-12,27-28H,9-10,13-14H2,1H3,(H,29,34)(H,30,31)
Standard InChI Key: XCYBGONTYDYPCS-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: 471.49 | Molecular Weight (Monoisotopic): 471.1994 | AlogP: 3.01 | #Rotatable Bonds: 9 |
| Polar Surface Area: 99.66 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.48 | CX Basic pKa: 9.60 | CX LogP: 2.47 | CX LogD: 0.38 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.28 | Np Likeness Score: -1.62 |
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):