| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5286395
Max Phase: Preclinical
Molecular Formula: C21H14F3N3O2
Molecular Weight: 397.36
Associated Items:
Representations
Canonical SMILES: O=c1[nH]cc(-c2cccc(OC(F)(F)F)c2)cc1-c1ccnn1-c1ccccc1
Standard InChI: InChI=1S/C21H14F3N3O2/c22-21(23,24)29-17-8-4-5-14(11-17)15-12-18(20(28)25-13-15)19-9-10-26-27(19)16-6-2-1-3-7-16/h1-13H,(H,25,28)
Standard InChI Key: XXRYBDQEJNPOHM-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 10A 5542 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 397.36 | Molecular Weight (Monoisotopic): 397.1038 | AlogP: 4.79 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.91 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.06 | CX Basic pKa: 1.14 | CX LogP: 4.64 | CX LogD: 4.64 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.54 | Np Likeness Score: -1.24 |
References
| 1. Kuhn B, Guba W, Hert J, Banner D, Bissantz C, Ceccarelli S, Haap W, Körner M, Kuglstatter A, Lerner C, Mattei P, Neidhart W, Pinard E, Rudolph MG, Schulz-Gasch T, Woltering T, Stahl M.. (2016) A Real-World Perspective on Molecular Design., 59 (9): [PMID:26878596] [10.1021/acs.jmedchem.5b01875] |
Source
Source(1):