ID: ALA3613058
Chembl Id: CHEMBL3613058
PubChem CID: 2971077
Max Phase: Preclinical
Molecular Formula: C17H22N4O3S2
Molecular Weight: 394.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC3CCCCC3)cc2)no1
Standard InChI: InChI=1S/C17H22N4O3S2/c1-12-11-16(20-24-12)21-26(22,23)15-9-7-14(8-10-15)19-17(25)18-13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3,(H,20,21)(H2,18,19,25)
Standard InChI Key: QAMCABQERDQMGU-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: 394.52 | Molecular Weight (Monoisotopic): 394.1133 | AlogP: 3.40 | #Rotatable Bonds: 5 |
| Polar Surface Area: 96.26 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.89 | CX Basic pKa: 0.38 | CX LogP: 3.44 | CX LogD: 2.58 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.67 | Np Likeness Score: -2.27 |
| 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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