| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4238968
Max Phase: Preclinical
Molecular Formula: C20H20Cl2F3N3O2
Molecular Weight: 462.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CCc1c(NC(=O)CCl)cc(C(=O)Nc2cccnc2Cl)cc1C(F)(F)F
Standard InChI: InChI=1S/C20H20Cl2F3N3O2/c1-11(2)5-6-13-14(20(23,24)25)8-12(9-16(13)27-17(29)10-21)19(30)28-15-4-3-7-26-18(15)22/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,27,29)(H,28,30)
Standard InChI Key: HMHXSDZATHMDSN-UHFFFAOYSA-N
Associated Targets(Human)
Cytoskeleton-associated protein 4 7 Activities
Glutathione transferase omega 1 164 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Nicotinamide N-methyltransferase 469 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Heme oxygenase 2 250 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 462.30 | Molecular Weight (Monoisotopic): 461.0885 | AlogP: 5.77 | #Rotatable Bonds: 7 |
| Polar Surface Area: 71.09 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.00 | CX Basic pKa: 0.62 | CX LogP: 5.46 | CX LogD: 5.46 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.41 | Np Likeness Score: -1.45 |
References
| 1. Lee HY, Suciu RM, Horning BD, Vinogradova EV, Ulanovskaya OA, Cravatt BF.. (2018) Covalent inhibitors of nicotinamide N-methyltransferase (NNMT) provide evidence for target engagement challenges in situ., 28 (16): [PMID:29731364] [10.1016/j.bmcl.2018.04.017] |
Source
Source(1):