ID: ALA2207081
Chembl Id: CHEMBL2207081
PubChem CID: 15985912
Max Phase: Preclinical
Molecular Formula: C15H11Cl3N4O2S
Molecular Weight: 417.70
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=S(=O)(Nc1cc(Cl)ccc1Cn1ccnn1)c1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C15H11Cl3N4O2S/c16-11-2-1-10(9-22-6-5-19-21-22)15(7-11)20-25(23,24)12-3-4-13(17)14(18)8-12/h1-8,20H,9H2
Standard InChI Key: YGWURLOZYUXZKA-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: 417.70 | Molecular Weight (Monoisotopic): 415.9668 | AlogP: 4.09 | #Rotatable Bonds: 5 |
| Polar Surface Area: 76.88 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.48 | CX Basic pKa: 0.67 | CX LogP: 4.04 | CX LogD: 3.82 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.68 | Np Likeness Score: -2.39 |
| 1. Smethurst CA, Bevan N, Brooks C, Emmons A, Gough PJ, Mookherjee C, Moores K, Peace S, Philp J, Piercy V, Watson SP, Zippoli M.. (2012) In vivo activity of an azole series of CCR2 antagonists., 22 (23): [PMID:23079519] [10.1016/j.bmcl.2012.09.020] |
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