ID: ALA1232971
Chembl Id: CHEMBL1232971
Cas Number: 29900-76-3
PubChem CID: 11694089
Max Phase: Preclinical
Molecular Formula: C9H8ClNO2
Molecular Weight: 197.62
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(/C=C/c1ccc(Cl)cc1)NO
Standard InChI: InChI=1S/C9H8ClNO2/c10-8-4-1-7(2-5-8)3-6-9(12)11-13/h1-6,13H,(H,11,12)/b6-3+
Standard InChI Key: YPYUWBDOEMPXSK-ZZXKWVIFSA-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: 197.62 | Molecular Weight (Monoisotopic): 197.0244 | AlogP: 1.86 | #Rotatable Bonds: 2 |
| Polar Surface Area: 49.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.56 | CX Basic pKa: ┄ | CX LogP: 1.93 | CX LogD: 1.93 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.43 | Np Likeness Score: -0.33 |
| 1. Ai T, Xu Y, Qiu L, Geraghty RJ, Chen L.. (2015) Hydroxamic acids block replication of hepatitis C virus., 58 (2): [PMID:25490700] [10.1021/jm501330g] |
| 2. Zhou Y, McGillick BE, Teng YG, Haranahalli K, Ojima I, Swaminathan S, Rizzo RC.. (2016) Identification of small molecule inhibitors of botulinum neurotoxin serotype E via footprint similarity., 24 (20): [PMID:27543389] [10.1016/j.bmc.2016.07.031] |
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