ID: ALA5273718
Chembl Id: CHEMBL5273718
Max Phase: Preclinical
Molecular Formula: C12H19N5O2S
Molecular Weight: 297.38
Associated Items:
Canonical SMILES: CN(C)Cc1ccc(CSCCNc2nonc2N)o1
Standard InChI: InChI=1S/C12H19N5O2S/c1-17(2)7-9-3-4-10(18-9)8-20-6-5-14-12-11(13)15-19-16-12/h3-4H,5-8H2,1-2H3,(H2,13,15)(H,14,16)
Standard InChI Key: FEQUHSZJPDFCIM-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: | 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: 297.38 | Molecular Weight (Monoisotopic): 297.1259 | AlogP: 1.65 | #Rotatable Bonds: 8 |
| Polar Surface Area: 93.35 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.35 | CX Basic pKa: 7.80 | CX LogP: 0.57 | CX LogD: 0.03 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.71 | Np Likeness Score: -1.96 |
| 1. Mancini RS, Barden CJ, Weaver DF, Reed MA.. (2021) Furazans in Medicinal Chemistry., 64 (4.0): [PMID:33569941] [10.1021/acs.jmedchem.0c01901] |
Source(1):
