The store will not work correctly when cookies are disabled.
ID: ALA2093821
Max Phase: Preclinical
Molecular Formula: C21H15Cl2N3O2S
Molecular Weight: 444.34
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): TDR82346
Synonyms from Alternative Forms(1):
Canonical SMILES: O=C(COc1ccc(Cl)cc1Cl)N(Cc1ccccn1)c1nc2ccccc2s1
Standard InChI: InChI=1S/C21H15Cl2N3O2S/c22-14-8-9-18(16(23)11-14)28-13-20(27)26(12-15-5-3-4-10-24-15)21-25-17-6-1-2-7-19(17)29-21/h1-11H,12-13H2
Standard InChI Key: QCPOYKIYNQAJRY-UHFFFAOYSA-N
Associated Targets(Human)
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: 444.34 | Molecular Weight (Monoisotopic): 443.0262 | AlogP: 5.61 | #Rotatable Bonds: 6 |
| Polar Surface Area: 55.32 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.32 | CX Basic pKa: 4.12 | CX LogP: 5.21 | CX LogD: 5.21 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.39 | Np Likeness Score: -2.60 |
References
| 1. Solomon Nwaka, Dominique Besson, Bernadette Ramirez, Louis Maes, An Matheeussen, Quentin Bickle, Nuha R. Mansour, Fouad Yousif, Simon Townson, Suzanne Gokool, Fidelis Cho-Ngwa, Moses Samje, Shailja Misra-Bhattacharya, P. K. Murthy, Foluke Fakorede, Jean-Marc Paris, Clive Yeates, Robert Ridley, Wesley C. Van Voorhis, Timothy Geary. WHO-TDR NTD Screening, [10.6019/CHEMBL2093137] |
