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ID: ALA2440774
Max Phase: Preclinical
Molecular Formula: C18H15ClN2O3
Molecular Weight: 342.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N/Nc1ccc(Cl)cc1)c1c(O)ccc2c(C)cc(=O)oc12
Standard InChI: InChI=1S/C18H15ClN2O3/c1-10-9-16(23)24-18-14(10)7-8-15(22)17(18)11(2)20-21-13-5-3-12(19)4-6-13/h3-9,21-22H,1-2H3/b20-11-
Standard InChI Key: BYPHJVRSJCVVLO-JAIQZWGSSA-N
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 342.78 | Molecular Weight (Monoisotopic): 342.0771 | AlogP: 4.30 | #Rotatable Bonds: 3 |
| Polar Surface Area: 74.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.14 | CX Basic pKa: 3.12 | CX LogP: 4.06 | CX LogD: 3.61 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.42 | Np Likeness Score: -0.46 |
References
| 1. Nagamallu R, Kariyappa AK.. (2013) Synthesis and biological evaluation of novel formyl-pyrazoles bearing coumarin moiety as potent antimicrobial and antioxidant agents., 23 (23): [PMID:24120538] [10.1016/j.bmcl.2013.09.053] |
