Name And Identifier
ID: ALA1761485
Max Phase: Preclinical
Molecular Formula: C18H10ClNO2
Molecular Weight: 307.74
Molecule Type: Small molecule
Representations
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
Alternative Forms
Molecule Features
| Natural Product: No | Chemical Probe: No |
| Molecule Type: Small molecule | First In Class: No |
| Chirality: No | Prodrug: No |
| Oral: No | Parenteral: No |
| Topical: No | Black Box: No |
| Availability: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | Target Name | Target Type | Target Organism | Binding Site Name |
|---|
Activity Summary
| Bioactivity Summary | Count |
|---|---|
| Inhibition | 3 |
| Assay Summary | Count |
|---|---|
| F-Functional | 3 |
Properties
| Molecular Weight: 307.74 | Molecular Weight (Monoisotopic): 307.0400 |
| AlogP: 4.49 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.00 | Molecular Species: |
| HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 |
| HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: |
| CX LogP: 4.24 | CX LogD: 4.24 |
| Aromatic Rings: 3 | Heavy Atoms: 22 |
| QED Weighted: 0.66 | Np Likeness Score: -0.44 |
References
| 1. Upadhyay K, Bavishi A, Thakrar S, Radadiya A, Vala H, Parekh S, Bhavsar D, Savant M, Parmar M, Adlakha P, Shah A.. (2011) . Synthesis and biological evaluation of 4-styrylcoumarin derivatives as inhibitors of TNF-α and IL-6 with anti-tubercular activity., 21 (8): [PMID:21396814] |
Source
Source(1):