ID: ALA1236848
Chembl Id: CHEMBL1236848
PubChem CID: 20755737
Max Phase: Preclinical
Molecular Formula: C4H10N4O
Molecular Weight: 130.15
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CNC(=N)NC(=O)NC
Standard InChI: InChI=1S/C4H10N4O/c1-6-3(5)8-4(9)7-2/h1-2H3,(H4,5,6,7,8,9)
Standard InChI Key: KGCIDHJBLPVUNN-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 130.15 | Molecular Weight (Monoisotopic): 130.0855 | AlogP: -0.93 | #Rotatable Bonds: ┄ |
| 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: 11.41 | CX Basic pKa: 10.20 | CX LogP: -1.31 | CX LogD: -3.40 |
| Aromatic Rings: ┄ | Heavy Atoms: 9 | QED Weighted: 0.25 | Np Likeness Score: -0.15 |
| 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] |
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