ID: ALA2018158
Chembl Id: CHEMBL2018158
Cas Number: 142396-03-0
PubChem CID: 74280
Product Number: S43420
Max Phase: Preclinical
Molecular Formula: C9H7NO2
Molecular Weight: 161.16
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1ccc2[nH]ccc2c1
Standard InChI: InChI=1S/C9H7NO2/c11-9(12)7-1-2-8-6(5-7)3-4-10-8/h1-5,10H,(H,11,12)
Standard InChI Key: IENZCGNHSIMFJE-UHFFFAOYSA-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: Yes | 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: 161.16 | Molecular Weight (Monoisotopic): 161.0477 | AlogP: 1.87 | #Rotatable Bonds: 1 |
| Polar Surface Area: 53.09 | Molecular Species: ACID | HBA: 1 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.63 | CX Basic pKa: ┄ | CX LogP: 1.73 | CX LogD: -1.60 |
| Aromatic Rings: 2 | Heavy Atoms: 12 | QED Weighted: 0.67 | Np Likeness Score: -0.24 |
| 1. Khorana N, Changwichit K, Ingkaninan K, Utsintong M.. (2012) Prospective acetylcholinesterase inhibitory activity of indole and its analogs., 22 (8): [PMID:22425563] [10.1016/j.bmcl.2012.02.057] |
| 2. Lund BA, Christopeit T, Guttormsen Y, Bayer A, Leiros HK.. (2016) Screening and Design of Inhibitor Scaffolds for the Antibiotic Resistance Oxacillinase-48 (OXA-48) through Surface Plasmon Resonance Screening., 59 (11): [PMID:27165692] [10.1021/acs.jmedchem.6b00660] |
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