Dofequidar fumarateProduct ingredient for Dofequidar
- Name
- Dofequidar fumarate
- Drug Entry
- Dofequidar
Dofequidar is an antineoplastic agent.
- Accession Number
- DBSALT002717
- Structure
Structure for Dofequidar fumarate (DBSALT002717)
- Synonyms
- Not Available
- External IDs
- MS 209 / MS-209 / MS209
- UNII
- 3DM793MFSE
- CAS Number
- 158681-49-3
- Weight
- Average: 1311.408
Monoisotopic: 1310.505959567 - Chemical Formula
- C72H74N6O18
- InChI Key
- ZGMJYTYLTJFNCS-VQYXCCSOSA-N
- InChI
- InChI=1S/2C30H31N3O3.3C4H4O4/c2*34-25(22-36-28-15-7-14-27-26(28)13-8-16-31-27)21-32-17-19-33(20-18-32)30(35)29(23-9-3-1-4-10-23)24-11-5-2-6-12-24;3*5-3(6)1-2-4(7)8/h2*1-16,25,29,34H,17-22H2;3*1-2H,(H,5,6)(H,7,8)/b;;3*2-1+
- IUPAC Name
- tris((2E)-but-2-enedioic acid); bis(1-{4-[2-hydroxy-3-(quinolin-5-yloxy)propyl]piperazin-1-yl}-2,2-diphenylethan-1-one)
- SMILES
- [H]\C(=C(\[H])C(O)=O)C(O)=O.[H]\C(=C(\[H])C(O)=O)C(O)=O.[H]\C(=C(\[H])C(O)=O)C(O)=O.OC(COC1=CC=CC2=C1C=CC=N2)CN1CCN(CC1)C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1.OC(COC1=CC=CC2=C1C=CC=N2)CN1CCN(CC1)C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1
- External Links
- ChemSpider
- 10153010
- Predicted Properties
Property Value Source Water Solubility 0.0199 mg/mL ALOGPS logP 3.87 ALOGPS logP 3.95 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 14.08 Chemaxon pKa (Strongest Basic) 6.73 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 65.9 Å2 Chemaxon Rotatable Bond Count 22 Chemaxon Refractivity 140.14 m3·mol-1 Chemaxon Polarizability 52.77 Å3 Chemaxon Number of Rings 10 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon