ID: ALA2229335
Chembl Id: CHEMBL2229335
PubChem CID: 57415328
Max Phase: Preclinical
Molecular Formula: C6H13N5O2
Molecular Weight: 187.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC/C=N/N(CC)/C(N)=N/[N+](=O)[O-]
Standard InChI: InChI=1S/C6H13N5O2/c1-3-5-8-10(4-2)6(7)9-11(12)13/h5H,3-4H2,1-2H3,(H2,7,9)/b8-5+
Standard InChI Key: GCYQVELXQFVACH-VMPITWQZSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 187.20 | Molecular Weight (Monoisotopic): 187.1069 | AlogP: 0.21 | #Rotatable Bonds: 4 |
| Polar Surface Area: 97.12 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.82 | CX Basic pKa: 2.69 | CX LogP: -0.15 | CX LogD: -0.15 |
| Aromatic Rings: 0 | Heavy Atoms: 13 | QED Weighted: 0.29 | Np Likeness Score: -0.65 |
| 1. Su W, Zhou Y, Ma Y, Wang L, Zhang Z, Rui C, Duan H, Qin Z.. (2012) N'-Nitro-2-hydrocarbylidenehydrazinecarboximidamides: design, synthesis, crystal structure, insecticidal activity, and structure-activity relationships., 60 (20): [PMID:22546079] [10.1021/jf300616x] |
Source(1):
