Common name
3-(methylamino)phenol
IUPAC name
3-(methylamino)phenol
SMILES
c1(cc(ccc1)O)NC
Common name
3-(methylamino)phenol
IUPAC name
3-(methylamino)phenol
SMILES
c1(cc(ccc1)O)NC
INCHI
InChI=1S/C7H9NO/c1-8-6-3-2-4-7(9)5-6/h2-5,8-9H,1H3
FORMULA
C7H9NO
Common name
3-(methylamino)phenol
IUPAC name
3-(methylamino)phenol
Molecular weight
123.152
clogP
1.044
clogS
-1.610
Frequency
0.0003
HBond Acceptor
1
HBond Donor
2
Total Polar
Surface Area
32.26
Number of Rings
1
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00557 | Phentolamine |
|
Antihypertensive Agents; Adrenergic alpha-1 Receptor Antagonists; Adrenergic alpha-Antagonists; Antidotes; Cardiovascular System; Peripheral Vasodilators; Imidazoline Derivatives; | Used as an aid for the diagnosis of pheochromocytoma, and may be administered immediately prior to or during pheochromocytomectomy to prevent or control paroxysmal hypertension resulting from anesthesia, stress, or operative manipulation of the tumor. Phentolamine has also been used to treat hypertensive crisis caused by sympathomimetic amines or catecholamine excess by certain foods or drugs in patients taking MAO inhibitors, or by clonidine withdrawal syndrome. Other indications include the prevention of dermal necrosis and sloughing following IV administration or extravasation of norepinephrine, decrease in impedance to left ventricular ejection and the infarct size in patients with MI associated with left ventricular failure, treatment of erectile dysfunction through self-injection of small doses combined with papaverine hydrochloride into the corpus cavernosum, and as an adjunct to the management of cocaine overdose to reverse coronary vasoconstriction following use of oxygen, benzodiazepines,and nitroglycerin. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4umq_ligand_2_8.mol2 | 4umq | 0.83871 | -7.96 | c1(ccccc1)Nc1cc(ccc1)O | 14 |
| 4d2p_ligand_2_4.mol2 | 4d2p | 0.83871 | -7.90 | N(c1ccccc1)c1cc(ccc1)O | 14 |
| 4umq_ligand_3_30.mol2 | 4umq | 0.83871 | -7.90 | Oc1cccc(c1)Nc1cc(ccc1)O | 15 |
| 3fui_ligand_3_16.mol2 | 3fui | 0.821429 | -6.97 | c1(ccc(cc1)NC)O | 9 |
| 1xh4_ligand_1_6.mol2 | 1xh4 | 0.821429 | -6.64 | N(C)(C)c1ccc(cc1)O | 10 |
| 1xh9_ligand_1_6.mol2 | 1xh9 | 0.821429 | -6.61 | c1c(ccc(c1)N(C)C)O | 10 |
| 2hh5_ligand_3_216.mol2 | 2hh5 | 0.821429 | -6.00 | CNc1ccc(O)cc1 | 9 |
| 2hhn_ligand_3_216.mol2 | 2hhn | 0.821429 | -5.81 | CNc1ccc(cc1)O | 9 |
118 ,
12
