UCSF

ZINC53084692

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 16th, 2010 22 Yes

Popular Name: (S)-2-((4-((3-Fluorobenzyl)oxy)benzyl)amino)propanamide (S)-2-((4-((3-Fluorobenzyl)oxy)b…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 133865-89-1 , 202825-46-5 , [133865-89-1] , [202825-46-5]

Other Names:

(2R)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propanamide

(2S)-2-[[4-[(3-Fluorophenyl)methoxy]phenyl]methylamino]propanamide

(S)-2-(((4-((3-Fluorophenyl)methoxy)phenyl)methyl)amino)propanamide

(S)-2-((4-((3-Fluorobenzyl)oxy)benzyl)amino)propanamide methanesulfonate

(S)-2-((4-((3-Fluorobenzyl)oxy)benzyl)amino)propanamidemethanesulfonate

127373-66-4

133865-89-1

133865-89-1; D10158; Safinamide (USAN/INN)

2-(4-(3-Fluorobenzyloxy)benzylamino)propionamide

2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetic acid

201677-61-4

202825-46-5; D10191; Safinamide mesylate (USAN)

AC-1291

AC1L2ZLK

AC1L32LG

AC1L4KMF

AC1NUPG0

C20H22N2O7S

CHEBI:222423

CHEBI:235095

CHEMBL396778

CHEMBL76688

CHEMBL82327

CID107706

CID131682

CID158792

CID5487407

D01918

D03788

DCL000189

DCL000972

DPR000083

EI 546

EI-546

Elaspol

Elaspol (TN)

Elastase Inhibitor IV

EMD 1195686

EMD-1195686

EMD-1195686; PNU-151774E

Fce 26743

Fce-26743

FCE-28073

FCE-28073(R-isomer), PNU-151774E, NW-1015

Glycine, N-(2-(((4-(2,2-dimethyl-1-oxopropoxy)phenyl)sulfonyl)amino)benzoyl)-

Glycine, N-(2-(((4-(2,2-dimethyl-1-oxopropoxy)phenyl)sulfonyl)amino)benzoyl)-, monosodium salt, tetrahydrate

IN1349

LS-172679

LY 544349

LY544349 Sodium Hydrate

M6252

MFCD00897036

MFCD15145475

MolPort-005-935-338

MolPort-005-942-375

N-(2-(4-(2,2-Dimethylpropionyloxy)phenylsulfonylamino)benzoyl)aminoacetic acid

N-(o-(p-Pivaloyloxybenzene)sulfonylaminobenzoyl)glycine

N2-{4-[(3-fluorobenzyl)oxy]benzyl}-L-alaninamide

NW-1015

o-(p-Hydroxybenzenesulfonamido)hippuric acid, pivalate (ester)

ON 019190.Na

Ono 5046

Ono-5046

ONO-5046.Na

ONO5046

PNU-151774E

Propanamide, 2-(((4-((3-fluorophenyl)methoxy)phenyl)methyl)amino)-, (S)-

Safinamide

Safinamide (INN

Safinamide mesilate

Safinamide mesylate

Safinamide Mesylate (FCE28073)

SAFINAMIDE: - -2-[4- BENZYLAMINO]PROPANAMIDEMETHANSULFONATE

Sivelestat

Sivelestat (USAN/INN)

Sivelestat sodium

Sivelestat sodium (USAN)

sivelestat sodium hydrate

Sivelestat sodium hydrate (JAN)

Sivelestat [USAN]

Sodium ((2-(((4-((2,2-dimethylpropanoyl)oxy)phenyl)sulfonyl)amino)benzoyl)amino)acetate tetrahydrate

sodium 2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetate tetrahydrate

UNII-737RR8Y409

UNII-90ENL74SIG

UNII-DWI62G0P59

USAN); Safinamide Mesylate (USAN)

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) 2.91 4.1 -11.5 3 4 0 64 302.349 7 ↓

Vendor Notes

Note Type Comments Provided By
Target MAO Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFB-3-E Monoamine Oxidase B (cluster #3 Of 8), Eukaryotic Eukaryotes 80 0.45 Binding ≤ 10μM
SCN1A-2-E Sodium Channel Protein Type I Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 8200 0.32 Binding ≤ 10μM
SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 8200 0.32 Binding ≤ 10μM
SCN3A-2-E Sodium Channel Protein Type III Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 8200 0.32 Binding ≤ 10μM
SCN8A-2-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 8200 0.32 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 20 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 450 0.40 Binding ≤ 1μM
AOFB_RAT P19643 Monoamine Oxidase B, Rat 98 0.45 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 19.7 0.49 Binding ≤ 1μM
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 450 0.40 Binding ≤ 10μM
AOFB_RAT P19643 Monoamine Oxidase B, Rat 98 0.45 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 19.7 0.49 Binding ≤ 10μM
SCN1A_RAT P04774 Sodium Channel Protein Type I Alpha Subunit, Rat 8200 0.32 Binding ≤ 10μM
SCN2A_RAT P04775 Sodium Channel Protein Type II Alpha Subunit, Rat 8200 0.32 Binding ≤ 10μM
SCN3A_RAT P08104 Sodium Channel Protein Type III Alpha Subunit, Rat 8200 0.32 Binding ≤ 10μM
SCN8A_RAT O88420 Sodium Channel Protein Type VIII Alpha Subunit, Rat 8200 0.32 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Monoamines are oxidized to aldehydes by MAOA and MAOB, producing NH3 and H2O2

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