ID: ALA2204794
Chembl Id: CHEMBL2204794
PubChem CID: 71452284
Max Phase: Preclinical
Molecular Formula: C14H18N4O3S
Molecular Weight: 322.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)Nc1nc(C)c(-c2cnc(N3CCCC(O)C3)o2)s1
Standard InChI: InChI=1S/C14H18N4O3S/c1-8-12(22-13(16-8)17-9(2)19)11-6-15-14(21-11)18-5-3-4-10(20)7-18/h6,10,20H,3-5,7H2,1-2H3,(H,16,17,19)
Standard InChI Key: HDVSIMMLUNLLCM-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: 322.39 | Molecular Weight (Monoisotopic): 322.1100 | AlogP: 2.03 | #Rotatable Bonds: 3 |
| Polar Surface Area: 91.49 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.96 | CX Basic pKa: 0.25 | CX LogP: 0.76 | CX LogD: 0.66 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.90 | Np Likeness Score: -1.33 |
| 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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