| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA175160
Max Phase: Preclinical
Molecular Formula: C13H7N3OS
Molecular Weight: 253.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: S=C=Nc1ccc2oc(-c3cccnc3)nc2c1
Standard InChI: InChI=1S/C13H7N3OS/c18-8-15-10-3-4-12-11(6-10)16-13(17-12)9-2-1-5-14-7-9/h1-7H
Standard InChI Key: GJZATMSGZRHURS-UHFFFAOYSA-N
Associated Targets(non-human)
Ovis aries 854 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: 253.29 | Molecular Weight (Monoisotopic): 253.0310 | AlogP: 3.62 | #Rotatable Bonds: 2 |
| Polar Surface Area: 51.28 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.70 | CX LogP: 3.15 | CX LogD: 3.15 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.52 | Np Likeness Score: -1.73 |
References
| 1. Haugwitz RD, Angel RG, Jacobs GA, Maurer BV, Narayanan VL, Cruthers LR, Szanto J.. (1982) Antiparasitic agents. 5. Synthesis and anthelmintic activities of novel 2-heteroaromatic-substituted isothiocyanatobenzoxazoles and benzothiazoles., 25 (8): [PMID:7120286] [10.1021/jm00350a017] |
Source
Source(1):