ID: ALA4748964
Chembl Id: CHEMBL4748964
PubChem CID: 54592169
Max Phase: Preclinical
Molecular Formula: C9H18N4O
Molecular Weight: 198.27
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CNC(=O)NC(=N)NC1CCCCC1
Standard InChI: InChI=1S/C9H18N4O/c1-11-9(14)13-8(10)12-7-5-3-2-4-6-7/h7H,2-6H2,1H3,(H4,10,11,12,13,14)
Standard InChI Key: AQHIJHIPSFYROC-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: Unknown | 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: 198.27 | Molecular Weight (Monoisotopic): 198.1481 | AlogP: 0.77 | #Rotatable Bonds: 1 |
| Polar Surface Area: 77.01 | Molecular Species: BASE | HBA: 2 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.39 | CX Basic pKa: 10.28 | CX LogP: 0.48 | CX LogD: -1.63 |
| Aromatic Rings: ┄ | Heavy Atoms: 14 | QED Weighted: 0.37 | Np Likeness Score: -0.50 |
| 1. Liu W,Yuan L,Wang S. (2020) Recent Progress in the Discovery of Antifungal Agents Targeting the Cell Wall., 63 (21.0): [PMID:32692166] [10.1021/acs.jmedchem.0c00748] |
Source(1):
