UCSF

ZINC22448889

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 16th, 2008 31 Yes

Popular Name: (2S,3S)-N-(((R)-6-methoxy-1-methyl-1-(trifluoromethyl)isochroman-7-yl)methyl)-2-phenylpiperidin-3-amine (2S,3S)-N-(((R)-6-methoxy-1-meth…

Find On: PubMed — Wikipedia — Google

CAS Number: 875322-24-0

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) 4.52 9.67 -37.5 3 4 1 47 435.51 6 ↓
Hi High (pH 8-9.5) 4.52 8.36 -5.3 2 4 0 43 434.502 6 ↓
Mid Mid (pH 6-8) 4.52 9.39 -31.02 3 4 1 47 435.51 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NK1R-1-E Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 48 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.1 0.45 Binding ≤ 1μM
SCN2A_RAT P04775 Sodium Channel Protein Type II Alpha Subunit, Rat 48 0.33 Binding ≤ 1μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.1 0.45 Binding ≤ 10μM
SCN2A_RAT P04775 Sodium Channel Protein Type II Alpha Subunit, Rat 48 0.33 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Tachykinin receptors bind tachykinins

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

No pre-computed analogs available. Try a structural similarity search.