ID: ALA2229321
Chembl Id: CHEMBL2229321
PubChem CID: 76325977
Max Phase: Preclinical
Molecular Formula: C12H17ClN6O2
Molecular Weight: 312.76
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCC/C=N/N(Cc1ccc(Cl)nc1)/C(N)=N/[N+](=O)[O-]
Standard InChI: InChI=1S/C12H17ClN6O2/c1-2-3-4-7-16-18(12(14)17-19(20)21)9-10-5-6-11(13)15-8-10/h5-8H,2-4,9H2,1H3,(H2,14,17)/b16-7+
Standard InChI Key: KMIVUNBKDYDWES-FRKPEAEDSA-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: 312.76 | Molecular Weight (Monoisotopic): 312.1102 | AlogP: 2.22 | #Rotatable Bonds: 7 |
| 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: 1.83 | CX LogP: 1.72 | CX LogD: 1.72 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.21 | Np Likeness Score: -0.80 |
| 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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