| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5219815
Max Phase: Preclinical
Molecular Formula: C19H20N6OS
Molecular Weight: 380.48
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c2c(NCC(=O)Nc3sc4c(c3C#N)CCCC4)n[nH]c2n1
Standard InChI: InChI=1S/C19H20N6OS/c1-10-7-11(2)22-18-16(10)17(24-25-18)21-9-15(26)23-19-13(8-20)12-5-3-4-6-14(12)27-19/h7H,3-6,9H2,1-2H3,(H,23,26)(H2,21,22,24,25)
Standard InChI Key: VXTKVKDLUHZFCM-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: 380.48 | Molecular Weight (Monoisotopic): 380.1419 | AlogP: 3.44 | #Rotatable Bonds: 4 |
| Polar Surface Area: 106.49 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.23 | CX Basic pKa: 3.53 | CX LogP: 3.46 | CX LogD: 3.46 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.64 | Np Likeness Score: -2.32 |
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):