| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1091847
Max Phase: Preclinical
Molecular Formula: C12H13F3N4OS
Molecular Weight: 318.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCNC(=N)Nc1nc2ccc(OC(F)(F)F)cc2s1
Standard InChI: InChI=1S/C12H13F3N4OS/c1-2-5-17-10(16)19-11-18-8-4-3-7(6-9(8)21-11)20-12(13,14)15/h3-4,6H,2,5H2,1H3,(H3,16,17,18,19)
Standard InChI Key: DGQROKAFVBDQBL-UHFFFAOYSA-N
Associated Targets(non-human)
Cortex 245 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: 318.32 | Molecular Weight (Monoisotopic): 318.0762 | AlogP: 3.54 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.03 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.57 | CX LogP: 4.36 | CX LogD: 3.97 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.60 | Np Likeness Score: -1.97 |
References
| 1. Anzini M, Chelini A, Mancini A, Cappelli A, Frosini M, Ricci L, Valoti M, Magistretti J, Castelli L, Giordani A, Makovec F, Vomero S.. (2010) Synthesis and biological evaluation of amidine, guanidine, and thiourea derivatives of 2-amino(6-trifluoromethoxy)benzothiazole as neuroprotective agents potentially useful in brain diseases., 53 (2): [PMID:19950903] [10.1021/jm901375r] |
Source
Source(1):