UCSF

ZINC14768568

Substance Information

In ZINC since Heavy atoms Benign functionality
July 15th, 2008 37 No

Other Names:

170729-80-3

221350-96-5

3-(((2R,3S)-3-(p-Fluorophenyl)-2-(((alphaR)-alpha-methyl-3,5-bis(trifluoromethyl)benzyl)oxy)morpholino)methyl)-Delta(2)-1,2,4-triazolin-5-one

3-(((2R,3S)-3-(p-Fluorophenyl)-2-(((alphaR)-alpha-methyl-3,5-bis(trifluoromethyl)benzyl)oxy)morpholino)methyl)-delta(sup 2)-1,2,4-triazolin-5-one

3-(((2R,3S)-3-(p-Fluorophenyl)-2-(((alphaR)-alpha-methyl-3,5-bis(trifluoromethyl)benzyl)oxy)morpholino)methyl)-delta(sup 2)-1,2,4-triazolin-5-one; 3H-1,2,4-Triazol-3-one, 5-(((2R,3S)-2-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4-m

3H-1,2,4-Triazol-3-one, 5-(((2R,3S)-2-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4-morpholinyl)methyl)-1,2-dihydro-

3H-1,2,4-Triazol-3-one, 5-((2-(1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4-morpholinyl)methyl)-1,2-dihydro-, (2R-(2alpha(R*),3alpha))-

5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one

5-[[(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one

5-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

AC1L45SL

AC1OCFCG

Aprepitant

Aprepitant (JAN/USAN/INN)

Aprepitant [USAN]

CHEBI:323967

CHEBI:499361

CHEMBL135613

CHEMBL1471

CHEMBL249465

CID11214788

CID11318675

CID151165

CID6918365

CID9936947

CID9936948

D02968

DAP000362

DB00673

Emend (TN)

HMS2090N12

I06-1151

L 754030

L-754030

LS-156477

MK 0869

MK 869

MK-0869

MK-869

MK-869, L-754030, Emend, Aprepitant

MolPort-006-392-367

NCGC00181785-01

ONO-7436

S1189_Selleck

UNII-1NF15YR6UY

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.17 9.2 -12.87 2 7 0 83 534.432 8
Mid Mid (pH 6-8) 4.63 8.71 -25.24 2 7 0 88 534.432 8

Activity (Go SEA)

Analogs ( Draw Identity 99% 90% 80% 70% )