IUPAC name
2-(2-amino-1,3-thiazol-4-yl)-N-[4-(2-{[(2R)-2-hydroxy-2-phenylethyl]amino}ethyl)phenyl]acetamide
SMILES
NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1
Compound class
Muscle Relaxants, Genitourinary; Genito Urinary System and Sex Hormones; Drugs for Urinary Frequency and Incontinence; Urological Agents; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Adrenergic beta-3 Receptor Agonists;
Therapeutic area
Mirabegron is a beta-3 adrenergic agonist indicated for the treatment of overactive bladder (OAB) with symptoms of urge urinary incontinence, urgency, and urinary frequency.
Common name
Mirabegron
IUPAC name
2-(2-amino-1,3-thiazol-4-yl)-N-[4-(2-{[(2R)-2-hydroxy-2-phenylethyl]amino}ethyl)phenyl]acetamide
SMILES
NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1
INCHI
InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/t19-/m0/s1
FORMULA
C21H24N4O2S
Common name
Mirabegron
IUPAC name
2-(2-amino-1,3-thiazol-4-yl)-N-[4-(2-{[(2R)-2-hydroxy-2-phenylethyl]amino}ethyl)phenyl]acetamide
Molecular weight
396.506
clogP
3.900
clogS
-5.525
HBond Acceptor
3
HBond Donor
5
Total Polar Surface Area
128.51
Number of Rings
3
Rotatable Bond
9
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00003 | formamide |
|
C(=O)N | 0.1240 |
| FDBF00040 | ethanamine |
|
CCN | 0.0677 |
| FDBF00041 | ethanol |
|
CCO | 0.1474 |
| FDBF00729 | 2-(ethylamino)ethanol |
|
N(CCO)CC | 0.0065 |
| FDBF01320 | N-phenylacetamide |
|
c1(ccccc1)NC(=O)C | 0.0027 |
| FDBF01415 | N-(p-tolyl)formamide |
|
O=CNc1ccc(cc1)C | 0.0010 |
| FDBF03776 | N-(p-tolyl)acetamide |
|
O=C(Nc1ccc(cc1)C)C | 0.0003 |
| FDBF03779 | N-(4-ethylphenyl)acetamide |
|
CC(=O)Nc1ccc(cc1)CC | 0.0003 |
