ID: ALA3904842
Chembl Id: CHEMBL3904842
PubChem CID: 56603289
Max Phase: Preclinical
Molecular Formula: C16H15Cl2N5O2S2
Molecular Weight: 444.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCCN(C(=O)c1nsc(Cl)c1Cl)c1nc2c(s1)CCc1c-2cnn1C
Standard InChI: InChI=1S/C16H15Cl2N5O2S2/c1-22-9-3-4-10-12(8(9)7-19-22)20-16(26-10)23(5-6-25-2)15(24)13-11(17)14(18)27-21-13/h7H,3-6H2,1-2H3
Standard InChI Key: XDDAVMWDMJQSPC-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 444.37 | Molecular Weight (Monoisotopic): 443.0044 | AlogP: 3.70 | #Rotatable Bonds: 5 |
| Polar Surface Area: 73.14 | Molecular Species: NEUTRAL | HBA: 8 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.00 | CX LogP: 3.88 | CX LogD: 3.88 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.60 | Np Likeness Score: -2.40 |
| 1. (2015) Compounds and methods for treating tuberculosis infection, |
Source(1):
