Birabresib dihydrateProduct ingredient for Birabresib
- Name
- Birabresib dihydrate
- Drug Entry
- Birabresib
Birabresib is under investigation in clinical trial NCT02698176 (A Dose Exploration Study With MK-8628 in Participants With Selected Advanced Solid Tumors (MK-8628-006)).
- Accession Number
- DBSALT003281
- Structure
Structure for Birabresib dihydrate (DBSALT003281)
- Synonyms
- 2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thienol[3,2,-f]-[1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(4-hydroxyphenyl)-acetamide dihydrate / 6H-THIENO(3,2-F)(1,2,4)TRIAZOLO(4,3-A)(1,4)DIAZEPINE-6-ACETAMIDE, 4-(4-CHLOROPHENYL)-N-(4-HYDROXYPHENYL)-2,3,9-TRIMETHYL-, HYDRATE (1:2), (6S)- / MK-8628 DIHYDRATE / OTX-015 DIHYDRATE / OTX015 DIHYDRATE
- UNII
- 4Q356KA5V2
- CAS Number
- 204587-26-8
- Weight
- Average: 528.02
Monoisotopic: 527.1394032 - Chemical Formula
- C25H26ClN5O4S
- InChI Key
- LZLFEVJSMKCZGE-FJSYBICCSA-N
- InChI
- InChI=1S/C25H22ClN5O2S.2H2O/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)28-20(24-30-29-15(3)31(24)25)12-21(33)27-18-8-10-19(32)11-9-18;;/h4-11,20,32H,12H2,1-3H3,(H,27,33);2*1H2/t20-;;/m0../s1
- IUPAC Name
- 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-hydroxyphenyl)acetamide dihydrate
- SMILES
- O.O.CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NC1=CC=C(O)C=C1)N=C2C1=CC=C(Cl)C=C1
- External Links
- ChemSpider
- 8112373
- Predicted Properties
Property Value Source logP 5.19 Chemaxon pKa (Strongest Acidic) 9.46 Chemaxon pKa (Strongest Basic) 4.21 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 92.4 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 146.03 m3·mol-1 Chemaxon Polarizability 49.77 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon