IUPAC name
(2S,3R)-N'-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N,2-dihydroxy-3-(2-methylpropyl)butanediamide
SMILES
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
Compound class
Enzyme Inhibitors;
Therapeutic area
For the treatment of various cancers.
Common name
Marimastat
IUPAC name
(2S,3R)-N'-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N,2-dihydroxy-3-(2-methylpropyl)butanediamide
SMILES
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
INCHI
InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
FORMULA
C15H29N3O5
Common name
Marimastat
IUPAC name
(2S,3R)-N'-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N,2-dihydroxy-3-(2-methylpropyl)butanediamide
Molecular weight
331.408
clogP
0.264
clogS
-1.675
HBond Acceptor
5
HBond Donor
5
Total Polar Surface Area
127.76
Number of Rings
0
Rotatable Bond
8
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00003 | formamide |
|
C(=O)N | 0.1240 |
| FDBF00012 | isobutane |
|
C(C)(C)C | 0.0611 |
| FDBF00027 | N-methylacetamide |
|
N(C(=O)C)C | 0.0175 |
| FDBF00032 | 2-formamido-N-methyl-acetamide |
|
N(C(=O)CNC=O)C | 0.0034 |
| FDBF00041 | ethanol |
|
CCO | 0.1474 |
| FDBF00115 | 2-methylbutane |
|
C(C)(C)CC | 0.0103 |
| FDBF00348 | N-[2-(methylamino)-2-oxo-ethyl]propanamide |
|
CCC(=O)NCC(=O)NC | 0.0007 |
| FDBF01785 | 4-methylpentan-1-ol |
|
C(O)CCC(C)C | 0.0007 |
| FDBF01787 | (2R)-3-hydroxy-N,2-dimethyl-propanamide |
|
O=C(NC)C(C)CO | 0.0003 |
| FDBF01788 | N,4-dimethylpentanamide |
|
O=C(NC)CCC(C)C | 0.0007 |
26 ,
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