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ID: ALA2093741
Max Phase: Preclinical
Molecular Formula: C13H7N5O3S
Molecular Weight: 313.30
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): TDR81296
Synonyms from Alternative Forms(1):
Canonical SMILES: O=C(Nc1nnc(-c2ccno2)o1)c1nc2ccccc2s1
Standard InChI: InChI=1S/C13H7N5O3S/c19-10(12-15-7-3-1-2-4-9(7)22-12)16-13-18-17-11(20-13)8-5-6-14-21-8/h1-6H,(H,16,18,19)
Standard InChI Key: PZMJZLXNRMAOKE-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: 313.30 | Molecular Weight (Monoisotopic): 313.0270 | AlogP: 2.59 | #Rotatable Bonds: 3 |
| Polar Surface Area: 106.94 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.79 | CX Basic pKa: | CX LogP: 1.56 | CX LogD: 1.42 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.62 | Np Likeness Score: -2.73 |
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] |
