Responsive image

Common name

(4S)-4-(1H-indol-5-ylmethyl)oxazolidin-2-one

IUPAC name

(4S)-4-(1H-indol-5-ylmethyl)oxazolidin-2-one

SMILES

[nH]1c2c(cc1)cc(cc2)CC3COC(=O)N3

Common name

(4S)-4-(1H-indol-5-ylmethyl)oxazolidin-2-one

IUPAC name

(4S)-4-(1H-indol-5-ylmethyl)oxazolidin-2-one

SMILES

[nH]1c2c(cc1)cc(cc2)CC3COC(=O)N3

INCHI

InChI=1S/C12H12N2O2/c15-12-14-10(7-16-12)6-8-1-2-11-9(5-8)3-4-13-11/h1-5,10,13H,6-7H2,(H,14,15)/t10-/m0/s1

FORMULA

C12H12N2O2

Responsive image

Common name

(4S)-4-(1H-indol-5-ylmethyl)oxazolidin-2-one

IUPAC name

(4S)-4-(1H-indol-5-ylmethyl)oxazolidin-2-one





Molecular weight

216.236

clogP

2.448

clogS

-3.219

Frequency

0.0003





HBond Acceptor

2

HBond Donor

2

Total Polar
Surface Area

54.12

Number of Rings

3

Rotatable Bond

2

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD00201 Zolmitriptan Responsive image Analgesics; Serotonin Antagonists; Serotonin 5-HT1 Receptor Agonists; Serotonin Receptor Agonists; Anti-migraine Agents; Nervous System; Selective Serotonin (5Ht1) Agonists; Antimigraine Preparations; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; For the acute treatment of adult migraine with or without auras.
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
4n4v_ligand_1_1.mol2 4n4v 0.710145 -7.79 C1C(OC(=O)N1C1CCCCC1)(C)C 14
4oo9_ligand_frag_1.mol2 4oo9 0.657143 -7.62 N1([C@@H]2CCC[C@@H]([C@@H]2CC1)O)C(=O)OC 14
1xdg_ligand_4_145.mol2 1xdg 0.633803 -5.54 CN1[C@H](C[C@H](OC1=O)CC)C 11
1xdg_ligand_3_90.mol2 1xdg 0.633803 -5.50 N1[C@H](C[C@H](OC1=O)CC)C 10
4lnb_ligand_2_0.mol2 4lnb 0.615385 -6.44 O=C(OC(C)(C)C)N1CCC(CC1)C 14
2pjt_ligand_2_26.mol2 2pjt 0.615385 -5.99 CC1CCN(CC1)C(=O)OC(C)(C)C 14
4dfg_ligand_1_10.mol2 4dfg 0.604938 -6.49 N(C(=O)OC)[C@@H]1CO[C@@H]2CCC[C@H]12 13
3elm_ligand_1_6.mol2 3elm 0.6 -6.37 C(C)(C)OC(=O)N1CCCCC1 12
4lnb_ligand_1_0.mol2 4lnb 0.6 -6.30 O=C(OC(C)(C)C)N1CCCCC1 13
138 , 14