| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1087114
Max Phase: Preclinical
Molecular Formula: C23H25F4N5O2
Molecular Weight: 479.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2cc(F)ccc2OC)c1
Standard InChI: InChI=1S/C23H25F4N5O2/c1-28-8-9-29-13-15-4-3-5-18(10-15)32-19(12-21(31-32)23(25,26)27)22(33)30-14-16-11-17(24)6-7-20(16)34-2/h3-7,10-12,28-29H,8-9,13-14H2,1-2H3,(H,30,33)
Standard InChI Key: BWVNEUKPDZHUIO-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: 479.48 | Molecular Weight (Monoisotopic): 479.1944 | AlogP: 3.28 | #Rotatable Bonds: 10 |
| Polar Surface Area: 80.21 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.60 | CX Basic pKa: 9.61 | CX LogP: 3.22 | CX LogD: 1.01 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.31 | Np Likeness Score: -1.49 |
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):