ID: ALA2424783
Chembl Id: CHEMBL2424783
Cas Number: 292644-32-7
PubChem CID: 720992
Max Phase: Preclinical
Molecular Formula: C14H10ClNO4
Molecular Weight: 291.69
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=Cc1cc(Cc2ccccc2Cl)cc([N+](=O)[O-])c1O
Standard InChI: InChI=1S/C14H10ClNO4/c15-12-4-2-1-3-10(12)5-9-6-11(8-17)14(18)13(7-9)16(19)20/h1-4,6-8,18H,5H2
Standard InChI Key: WWNPAYUIEZTOAI-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 291.69 | Molecular Weight (Monoisotopic): 291.0298 | AlogP: 3.36 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.44 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.00 | CX Basic pKa: ┄ | CX LogP: 4.67 | CX LogD: 3.35 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.53 | Np Likeness Score: -0.80 |
| 1. Martin I, Underhaug J, Celaya G, Moro F, Teigen K, Martinez A, Muga A.. (2013) Screening and evaluation of small organic molecules as ClpB inhibitors and potential antimicrobials., 56 (18): [PMID:23961953] [10.1021/jm400499k] |
| 2. Fudo S, Yamamoto N, Nukaga M, Odagiri T, Tashiro M, Neya S, Hoshino T.. (2015) Structural and computational study on inhibitory compounds for endonuclease activity of influenza virus polymerase., 23 (17): [PMID:26252962] [10.1016/j.bmc.2015.07.046] |
Source(1):
