ID: ALA4290374
Chembl Id: CHEMBL4290374
PubChem CID: 145987098
Max Phase: Preclinical
Molecular Formula: C13H12N4O4S2
Molecular Weight: 352.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)Nc1nc2ccc(OCc3nnc(SC)o3)cc2s1
Standard InChI: InChI=1S/C13H12N4O4S2/c1-19-12(18)15-11-14-8-4-3-7(5-9(8)23-11)20-6-10-16-17-13(21-10)22-2/h3-5H,6H2,1-2H3,(H,14,15,18)
Standard InChI Key: QRZMPOQXEADTBM-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 352.40 | Molecular Weight (Monoisotopic): 352.0300 | AlogP: 3.16 | #Rotatable Bonds: 5 |
| Polar Surface Area: 99.37 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.11 | CX Basic pKa: 1.35 | CX LogP: 2.59 | CX LogD: 2.59 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.70 | Np Likeness Score: -2.66 |
| 1. Omar AMME, Aboulwafa OM, Issa DAE, El-Shoukrofy MSM, Amr ME, El-Ashmawy IM.. (2017) Design, facile synthesis and anthelmintic activity of new O-substituted 6-methoxybenzothiazole-2-carbamates. Part II., 8 (7): [PMID:30108855] [10.1039/C7MD00140A] |
Source(1):
