Volasertib trihydrochlorideProduct ingredient for Volasertib
- Name
- Volasertib trihydrochloride
- Drug Entry
- Volasertib
Volasertib has been used in trials studying the treatment of Leukemia, Neoplasms, Leukemia, Myeloid, Acute, Myelodysplastic Syndromes, and Leukemia, Monocytic, Acute, among others.
- Accession Number
- DBSALT002905
- Structure
Structure for Volasertib trihydrochloride (DBSALT002905)
- Synonyms
- Volasertib trihydrochloride
- External IDs
- BI 6727 CL3
- UNII
- O72812O5MN
- CAS Number
- 946161-17-7
- Weight
- Average: 728.2
Monoisotopic: 726.3306207 - Chemical Formula
- C34H53Cl3N8O3
- InChI Key
- JFEPFDDQDQBWIL-VCVQLDHKSA-N
- InChI
- InChI=1S/C34H50N8O3.3ClH/c1-6-28-33(44)39(4)29-20-35-34(38-31(29)42(28)22(2)3)37-27-14-9-24(19-30(27)45-5)32(43)36-25-10-12-26(13-11-25)41-17-15-40(16-18-41)21-23-7-8-23;;;/h9,14,19-20,22-23,25-26,28H,6-8,10-13,15-18,21H2,1-5H3,(H,36,43)(H,35,37,38);3*1H/t25-,26-,28-;;;/m1.../s1
- IUPAC Name
- 4-{[(7R)-7-ethyl-5-methyl-6-oxo-8-(propan-2-yl)-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-[(1r,4r)-4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]benzamide trihydrochloride
- SMILES
- Cl.Cl.Cl.CC[C@H]1N(C(C)C)C2=NC(NC3=CC=C(C=C3OC)C(=O)N[C@H]3CC[C@@H](CC3)N3CCN(CC4CC4)CC3)=NC=C2N(C)C1=O
- External Links
- ChemSpider
- 28527735
- ChEMBL
- CHEMBL2105742
- Predicted Properties
Property Value Source Water Solubility 0.0664 mg/mL ALOGPS logP 4.65 ALOGPS logP 4.2 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 12.25 Chemaxon pKa (Strongest Basic) 8.7 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 106.17 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 178.34 m3·mol-1 Chemaxon Polarizability 72.73 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