Responsive image

Common name

(E)-3-(1H-indol-2-yl)prop-2-en-1-ol

IUPAC name

(E)-3-(1H-indol-2-yl)prop-2-en-1-ol

SMILES

C(O)C=Cc1[nH]c2c(c1)cccc2

Common name

(E)-3-(1H-indol-2-yl)prop-2-en-1-ol

IUPAC name

(E)-3-(1H-indol-2-yl)prop-2-en-1-ol

SMILES

C(O)C=Cc1[nH]c2c(c1)cccc2

INCHI

InChI=1S/C11H11NO/c13-7-3-5-10-8-9-4-1-2-6-11(9)12-10/h1-6,8,12-13H,7H2/b5-3+

FORMULA

C11H11NO

Responsive image

Common name

(E)-3-(1H-indol-2-yl)prop-2-en-1-ol

IUPAC name

(E)-3-(1H-indol-2-yl)prop-2-en-1-ol





Molecular weight

173.211

clogP

2.849

clogS

-2.442

Frequency

0.0003





HBond Acceptor

1

HBond Donor

2

Total Polar
Surface Area

36.02

Number of Rings

2

Rotatable Bond

2

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD00945 Fluvastatin Responsive image Anticholesteremic Agents; Hydroxymethylglutaryl-CoA Reductase Inhibitors; HMG CoA Reductase Inhibitors; Lipid Modifying Agents, Plain; Lipid Modifying Agents; Cardiovascular System; 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; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; To be used as an adjunct to dietary therapy to prevent cardiovascular events. May be used as secondary prevention in patients with coronary heart disease (CHD) to reduce the risk of requiring coronary revascularization procedures, for reducing progression of coronary atherosclerosis in hypercholesterolemic patients with CHD, and for the treatment of primary hypercholesterolemia and mixed dyslidipidemia.
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
4ea2_ligand.mol2 4ea2 0.590164 -8.97 CC(=CCC/C(=C\C[NH2+]CC[NH2+][C@H]1[C@H]2C[C@@H]3C[C@H](C2)C[C@H]1C3)/C)C 25
3d50_ligand.mol2 3d50 0.580247 -7.29 [C@H]1([NH2+]CCCCCCCC)[C@H](O)[C@@H](O)[C@H](O)C(=C1)CO 21
2zq2_ligand_1_1.mol2 2zq2 0.574074 -6.53 C[NH2+][C@H]1CCCCCC=C1 10
2jf4_ligand.mol2 2jf4 0.559524 -9.82 OCC1=C[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)[NH2+][C@@H]1[C@H](O)[C@H]([C@@H]([C@H](C1)CO)O)O 24
2yme_ligand_frag_1.mol2 2yme 0.557143 -7.04 C1=C[C@H]2[N@@H+]([C@@H](C1)CCC2)C 10
2q7m_ligand_3_36.mol2 2q7m 0.547945 -6.38 O=C1C[C@H]2C[C@@H]([N@@H+](C)[C@H]2C=C1)C 12
2q7m_ligand_2_12.mol2 2q7m 0.547945 -6.31 O=C1C[C@H]2C[C@@H]([NH2+][C@H]2C=C1)C 11
4wq3_ligand_2_20.mol2 4wq3 0.546667 -7.65 [C@H]1([C@H]2CC[C@@H](Br)C[C@@H]2[NH2+]C1)/C=C/C(=O)O 15
1cj1_ligand_2_63.mol2 1cj1 0.542857 -6.69 [C@H]1(C=CCCC1)NC(=O)C1CCCCC1 15
2q7m_ligand_2_23.mol2 2q7m 0.541667 -6.22 O=C1C[C@H]2CC[N@@H+](C)[C@H]2C=C1 11
522 , 53