ID: ALA1032
Max Phase: Preclinical
Molecular Formula: C14H11Cl2NO4
Molecular Weight: 328.15
Molecule Type: Small molecule
Associated Items:
Synonyms (1): 4',5-Dihydroxy-Diclofenac
Synonyms from Alternative Forms(1):
Canonical SMILES: O=C(O)Cc1cc(O)ccc1Nc1c(Cl)cc(O)cc1Cl
Standard InChI: InChI=1S/C14H11Cl2NO4/c15-10-5-9(19)6-11(16)14(10)17-12-2-1-8(18)3-7(12)4-13(20)21/h1-3,5-6,17-19H,4H2,(H,20,21)
Standard InChI Key: DRZFITWJHHNHAD-UHFFFAOYSA-N
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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: 328.15 | Molecular Weight (Monoisotopic): 327.0065 | AlogP: 3.78 | #Rotatable Bonds: 4 |
| Polar Surface Area: 89.79 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.61 | CX Basic pKa: 0.80 | CX LogP: 3.65 | CX LogD: 0.28 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.64 | Np Likeness Score: -0.06 |
| 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. 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] |
| 3. Drug metabolism data, |
Source(2):
