Common name
(3S)-3-(propylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
IUPAC name
(3S)-3-(propylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILES
C(NC1C(=O)Nc2c(cccc2)CC1)CC
Common name
(3S)-3-(propylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
IUPAC name
(3S)-3-(propylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILES
C(NC1C(=O)Nc2c(cccc2)CC1)CC
INCHI
InChI=1S/C13H18N2O/c1-2-9-14-12-8-7-10-5-3-4-6-11(10)15-13(12)16/h3-6,12,14H,2,7-9H2,1H3,(H,15,16)/t12-/m0/s1
FORMULA
C13H18N2O
Common name
(3S)-3-(propylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
IUPAC name
(3S)-3-(propylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
Molecular weight
218.295
clogP
2.268
clogS
-3.867
Frequency
0.0003
HBond Acceptor
1
HBond Donor
2
Total PolarSurface Area
41.13
Number of Rings
2
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00409 | Benazepril |
|
Angiotensin-Converting Enzyme Inhibitors; Antihypertensive Agents; Cardiovascular System; Agents Acting on the Renin-Angiotensin System; ACE Inhibitors, Plain; ACE Inhibitors and Diuretics; | For the treatment of hypertension. It may be used alone or in combination with thiazide diuretics. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4pni_ligand_2_20.mol2 | 4pni | 0.666667 | -7.46 | [NH+](C)(C)CC(=O)N1c2c(cccc2)C(CC1)(C)C | 18 |
| 4pni_ligand_3_33.mol2 | 4pni | 0.629032 | -7.52 | Nc1ccc2c(c1)N(C(=O)C[NH+](C)C)CCC2(C)C | 19 |
| 4mu7_ligand_2_15.mol2 | 4mu7 | 0.609375 | -7.08 | C(=O)(N1C[C@@H]2Cc3ccccc3N2CC1)CC1CCCCC1 | 22 |
| 4la7_ligand_2_4.mol2 | 4la7 | 0.606838 | -7.57 | c12c(cccc1)CCC(=O)N2CCC | 14 |
| 1elc_ligand.mol2 | 1elc | 0.603053 | -9.12 | C(=O)(C(F)(F)F)N[C@H](C(=O)N[C@H](C(=O)Nc1ccc(cc1)C(C)C)Cc1ccccc1)CCCC[NH3+] | 37 |
| 1sln_ligand.mol2 | 1sln | 0.6 | -9.57 | C[C@H](C(=O)O)[NH2+][C@@H](CCc1ccccc1)C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)Nc1ccccc1 | 36 |
| 2srt_ligand.mol2 | 2srt | 0.6 | -9.29 | C[C@H](C(=O)O)[NH2+][C@@H](CCc1ccccc1)C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)Nc1ccccc1 | 36 |
| 4uyg_ligand_frag_0.mol2 | 4uyg | 0.598291 | -7.75 | C[C@H]1CCc2ccccc2N1C(=O)C | 14 |
| 4cl9_ligand_frag_2.mol2 | 4cl9 | 0.598291 | -7.73 | C1C[C@@H](N(C(=O)C)c2ccccc12)C | 14 |
| 4uyf_ligand_frag_0.mol2 | 4uyf | 0.598291 | -7.71 | C[C@H]1CCc2ccccc2N1C(=O)C | 14 |
100 ,
11
