ID: ALA2229320
Chembl Id: CHEMBL2229320
PubChem CID: 76311488
Max Phase: Preclinical
Molecular Formula: C9H17N5O2
Molecular Weight: 227.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCN(/N=C/CCCC)/C(N)=N/[N+](=O)[O-]
Standard InChI: InChI=1S/C9H17N5O2/c1-3-5-6-7-11-13(8-4-2)9(10)12-14(15)16/h4,7H,2-3,5-6,8H2,1H3,(H2,10,12)/b11-7+
Standard InChI Key: XXXXMWKUGDFTHQ-YRNVUSSQSA-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 227.27 | Molecular Weight (Monoisotopic): 227.1382 | AlogP: 1.16 | #Rotatable Bonds: 7 |
| 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: 13.76 | CX Basic pKa: 2.79 | CX LogP: 1.12 | CX LogD: 1.12 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.18 | Np Likeness Score: -0.29 |
| 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] |
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