ID: ALA77981
Chembl Id: CHEMBL77981
Max Phase: Preclinical
Molecular Formula: C14H11Cl2NO2
Molecular Weight: 296.15
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)Cc1ccccc1Nc1cc(Cl)ccc1Cl
Standard InChI: InChI=1S/C14H11Cl2NO2/c15-10-5-6-11(16)13(8-10)17-12-4-2-1-3-9(12)7-14(18)19/h1-6,8,17H,7H2,(H,18,19)
Standard InChI Key: JSJQNYIFLKCXRE-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: 296.15 | Molecular Weight (Monoisotopic): 295.0167 | AlogP: 4.36 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.33 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.99 | CX Basic pKa: ┄ | CX LogP: 4.26 | CX LogD: 1.10 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.88 | Np Likeness Score: -1.23 |
| 1. Moser P, Sallmann A, Wiesenberg I.. (1990) Synthesis and quantitative structure-activity relationships of diclofenac analogues., 33 (9): [PMID:2118185] [10.1021/jm00171a008] |
| 2. Rao S, Aoyama R, Schrag M, Trager WF, Rettie A, Jones JP.. (2000) A refined 3-dimensional QSAR of cytochrome P450 2C9: computational predictions of drug interactions., 43 (15): [PMID:10956186] [10.1021/jm000048n] |
| 3. Sablone MR, Cesta MC, Moriconi A, Aramini A, Bizzarri C, Di Giacinto C, Di Bitondo R, Gloaguen I, Aschi M, Crucianelli M, Bertini R, Allegretti M.. (2009) Structure-Activity Relationship of novel phenylacetic CXCR1 inhibitors., 19 (15): [PMID:19560921] [10.1016/j.bmcl.2009.06.027] |
| 4. Arvind K, Solomon KA, Rajan SS. (2013) QSAR studies on diclofenac analogues as potent cyclooxygenase inhibitors using CoMFA and CoMSIA, [10.1007/s00044-013-0771-5] |
Source(1):
