Metabolite AC886
- Name
- AC886
- Description
- Not Available
- Structure
Structure for AC886
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 576.67
Monoisotopic: 576.215489328 - Chemical Formula
- C29H32N6O5S
- InChI Key
- BDDKOCILLICHON-UHFFFAOYSA-N
- InChI
- InChI=1S/C29H32N6O5S/c1-29(2,18-36)25-16-26(33-40-25)32-27(37)30-20-5-3-19(4-6-20)22-17-35-23-8-7-21(15-24(23)41-28(35)31-22)39-14-11-34-9-12-38-13-10-34/h3-8,15-17,36H,9-14,18H2,1-2H3,(H2,30,32,33,37)
- IUPAC Name
- 3-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-1-(4-{10-[2-(morpholin-4-yl)ethoxy]-7-thia-2,5-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-4-yl}phenyl)urea
- SMILES
- CC(C)(CO)C1=CC(NC(=O)NC2=CC=C(C=C2)C2=CN3C(SC4=C3C=CC(OCCN3CCOCC3)=C4)=N2)=NO1
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- ChemSpider
- 34954963
- BindingDB
- 103622
- ChEMBL
- CHEMBL3645272
- ZINC
- ZINC000114550873
- Predicted Properties
Property Value Source logP 3.73 Chemaxon pKa (Strongest Acidic) 8.28 Chemaxon pKa (Strongest Basic) 6.53 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 126.39 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 170.01 m3·mol-1 Chemaxon Polarizability 62.51 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon