ID: ALA3613057
Chembl Id: CHEMBL3613057
PubChem CID: 122188696
Max Phase: Preclinical
Molecular Formula: C17H16N4O4S2
Molecular Weight: 404.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(O)cc3)cc2)no1
Standard InChI: InChI=1S/C17H16N4O4S2/c1-11-10-16(20-25-11)21-27(23,24)15-8-4-13(5-9-15)19-17(26)18-12-2-6-14(22)7-3-12/h2-10,22H,1H3,(H,20,21)(H2,18,19,26)
Standard InChI Key: OATVIACILHAEDT-UHFFFAOYSA-N
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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: 404.47 | Molecular Weight (Monoisotopic): 404.0613 | AlogP: 3.30 | #Rotatable Bonds: 5 |
| Polar Surface Area: 116.49 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.89 | CX Basic pKa: 0.38 | CX LogP: 3.35 | CX LogD: 2.50 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.38 | Np Likeness Score: -1.81 |
| 1. Sunduru N, Salin O, Gylfe Å, Elofsson M.. (2015) Design, synthesis and evaluation of novel polypharmacological antichlamydial agents., 101 [PMID:26204507] [10.1016/j.ejmech.2015.07.019] |
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