ID: ALA2229338
Chembl Id: CHEMBL2229338
PubChem CID: 57415331
Max Phase: Preclinical
Molecular Formula: C11H15ClN6O2
Molecular Weight: 298.73
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC/C=N/N(Cc1ccc(Cl)nc1)/C(N)=N/[N+](=O)[O-]
Standard InChI: InChI=1S/C11H15ClN6O2/c1-2-3-6-15-17(11(13)16-18(19)20)8-9-4-5-10(12)14-7-9/h4-7H,2-3,8H2,1H3,(H2,13,16)/b15-6+
Standard InChI Key: IGTJTDNFQPSKJJ-GIDUJCDVSA-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 |
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| Molecular Weight: 298.73 | Molecular Weight (Monoisotopic): 298.0945 | AlogP: 1.83 | #Rotatable Bonds: 6 |
| Polar Surface Area: 110.01 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.75 | CX Basic pKa: 1.74 | CX LogP: 1.27 | CX LogD: 1.27 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.28 | Np Likeness Score: -0.97 |
| 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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