| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5218897
Max Phase: Preclinical
Molecular Formula: C17H15N5O2S
Molecular Weight: 353.41
Associated Items:
Representations
Canonical SMILES: N#Cc1c(NC(=O)CNc2onc3ncccc23)sc2c1CCCC2
Standard InChI: InChI=1S/C17H15N5O2S/c18-8-12-10-4-1-2-6-13(10)25-17(12)21-14(23)9-20-16-11-5-3-7-19-15(11)22-24-16/h3,5,7,20H,1-2,4,6,9H2,(H,21,23)
Standard InChI Key: CMFCQOPDASXQDA-UHFFFAOYSA-N
Associated Targets(Human)
NCI-H1299 3248 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: 353.41 | Molecular Weight (Monoisotopic): 353.0946 | AlogP: 3.09 | #Rotatable Bonds: 4 |
| Polar Surface Area: 103.84 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.23 | CX Basic pKa: | CX LogP: 2.68 | CX LogD: 2.68 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.75 | Np Likeness Score: -2.41 |
References
| 1. Duvauchelle V, Meffre P, Benfodda Z.. (2022) Recent contribution of medicinally active 2-aminothiophenes: A privileged scaffold for drug discovery., 238 [PMID:35696863] [10.1016/j.ejmech.2022.114502] |
Source
Source(1):