ID: ALA2204785
Chembl Id: CHEMBL2204785
PubChem CID: 71452282
Max Phase: Preclinical
Molecular Formula: C14H12N4O2S2
Molecular Weight: 332.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)Nc1nc(C)c(-c2cnc(Sc3cccnc3)o2)s1
Standard InChI: InChI=1S/C14H12N4O2S2/c1-8-12(22-13(17-8)18-9(2)19)11-7-16-14(20-11)21-10-4-3-5-15-6-10/h3-7H,1-2H3,(H,17,18,19)
Standard InChI Key: CQBDXUUNIGWBDT-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: 332.41 | Molecular Weight (Monoisotopic): 332.0402 | AlogP: 3.61 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.91 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.96 | CX Basic pKa: 4.07 | CX LogP: 1.85 | CX LogD: 1.75 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.79 | Np Likeness Score: -1.83 |
| 1. Oka Y, Yabuuchi T, Fujii Y, Ohtake H, Wakahara S, Matsumoto K, Endo M, Tamura Y, Sekiguchi Y.. (2012) Discovery and optimization of a series of 2-aminothiazole-oxazoles as potent phosphoinositide 3-kinase γ inhibitors., 22 (24): [PMID:23122859] [10.1016/j.bmcl.2012.10.028] |
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