IUPAC name
[(1R)-3-methyl-1-[(2S)-3-phenyl-2-(pyrazin-2-ylformamido)propanamido]butyl]boronic acid
SMILES
CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O
Compound class
Antineoplastic Agents; Antineoplastic and Immunomodulating Agents; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors;
Therapeutic area
For treatment of multiple myeloma in patients who have not been successfully treated with at least two previous therapies.
Common name
Bortezomib
IUPAC name
[(1R)-3-methyl-1-[(2S)-3-phenyl-2-(pyrazin-2-ylformamido)propanamido]butyl]boronic acid
SMILES
CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O
INCHI
InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1
FORMULA
C19H25BN4O4
Common name
Bortezomib
IUPAC name
[(1R)-3-methyl-1-[(2S)-3-phenyl-2-(pyrazin-2-ylformamido)propanamido]butyl]boronic acid
Molecular weight
384.237
clogP
0.125
clogS
-3.515
HBond Acceptor
6
HBond Donor
4
Total Polar Surface Area
124.44
Number of Rings
2
Rotatable Bond
9
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00007 | propane |
|
C(C)C | 0.2412 |
| FDBF00023 | toluene |
|
c1(ccccc1)C | 0.1268 |
| FDBF00031 | N-methylpropanamide |
|
N(C(=O)CC)C | 0.0069 |
| FDBF00141 | ethylbenzene |
|
c1(ccccc1)CC | 0.0371 |
| FDBF00228 | N-ethylacetamide |
|
C(=O)(NCC)C | 0.0089 |
| FDBF00229 | N-isopentylformamide |
|
C(C)(C)CCNC=O | 0.0010 |
| FDBF00232 | N-ethyl-2-formamido-acetamide |
|
C(=O)NCC(=O)NCC | 0.0014 |
| FDBF00233 | N-methyl-3-phenyl-propanamide |
|
C(=O)(NC)CCc1ccccc1 | 0.0007 |
| FDBF00235 | (2S)-N-ethyl-2-formamido-propanamide |
|
C(=O)NC(C(=O)NCC)C | 0.0007 |
