UCSF

ZINC00114124

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 9 No

Popular Name: Penicillamine Penicillamine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1113-41-3 , 52-66-4 , 52-67-5 , [1113-41-3] , [52-66-4]

Other Names:

"L-(+)-Penicillamine, 98%"

(+-)-penicillamine; 2-amino-3-mercapto-3-methylbutyric acid; 3,3-dimethylcysteine; D,L-penicillamine; DL-3-mercaptovaline; DL-beta-mercaptovaline; beta-mercaptovaline

(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid; 3,3-Dimethyl-L-cysteine; 3-Mercapto-L-valine; 3-mercaptovaline (ACD/Name 4.0); 3-sulfanyl-L-valine; Atheroline; L-(+)-2-Amino-3-mercapto-3-methylbutanoic acid; L-(+)-beta-mercaptovaline; L-(+)-penicillamine

(R)-2-Amino-3-mercapto-3-methylbutanoic acid

(r)-2-amino-3-mercapto-3-methylbutanoicacid

1113-41-3; 3-mercaptovaline; nsc241261

2-Amino-3-mercapto-3-methylbutanoic acid

2-amino-3-mercapto-3-methylbutyric acid; 3,3-dimethylcysteine; CPD0-1577; D,L-penicillamine; DL-3-mercaptovaline; beta-mercaptovaline; penicillamine

2-amino-3-methyl-3-sulfanylbutanoic acid

3,3-Dimethyl-DL-cysteine

3,3-Dimethyl-L-cysteine

3-Mercapto-DL-valine

3-Mercapto-DL-valine hydrochloride; C5H11NO2S.HCl; DL-Valine, 3-mercapto-, hydrochloride; EINECS 245-093-0; LS-161330; Penicillamine DL-form hydrochloride; Penicillamine, hydrochloride, (+-)-; Valine, 3-mercapto-, hydrochloride, DL-

3-Mercapto-L-valine

3-sulfanyl-L-valine

52-66-4; CPD000059161; DL-PENICILLAMINE; SAM002264642

Artamine

beta, beta-Dimethyl-DL-cysteine

beta,beta-Dimethylcysteine

beta,beta-Dimethylcysteine;beta-Thiovaline;D-Mercaptovaline;D-Penamine;D-Penicilamine;D-Penicillamine;D-Penicyllamine;Dimethylcysteine;L-Penicillamine;Penicilamina [INN-Spanish];Penicillamin;Penicillamina [DCIT];Penicillaminum [INN-Latin];Penicilllamine

beta-Thiovaline

Coprate(2-), bis(3-mercapto-D-valinato(2-)-N,S)-, dihydrogen, (SP-4-1)-; D-Pencillaminatoaquacopper(II); D-Valine, 3-mercapto-, copper complex; LS-54945

CPD000059161; DL-PENICILLAMINE; Penicillamine; SAM002264642

Cuprenil

Cuprimine

Cupripen

D-Mercaptovaline

D-Penamine

D-Penicilamine

D-Penicillamine

D-Penicyllamine

Depamine

Depen

Dimethylcysteine

Distamine

DL-2-Amino-3-mercapto-3-methylbutanoic acid

DL-beta-Mercaptovaline

DL-Penicillamine

DL-Penicillamine, 97+%

H-β,β-Dimethyl-Cys-OH, H-β-Mercapto-Val-OH

Kuprenil

L(+)-2-Amino-3-mercapto-3-methylbutanoic acid

L(+)-Penicillamine, 98%

L-(+)-Penicillamine

L-(+)-Penicillamine, 98+%

L-penicillamine

Mercaptovaline

Mercaptyl

Metalcaptase

MFCD00004856

MFCD00036376

MFCD00064303

PCA

Pendramine

Penicilamina [INN-Spanish]

Penicillamin

Penicillamina [DCIT]

Penicillaminum [INN-Latin]

Penicilllamine

Perdolat

SS-0814

Sufirtan

Trolovol

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) -1.90 1.56 -30.58 3 3 0 68 149.215 2 ↓
Hi High (pH 8-9.5) -1.90 2.19 -85.08 3 3 -1 68 148.207 2 ↓
Hi High (pH 8-9.5) -1.90 1.24 -39.37 2 3 -1 66 148.207 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 204 - 208 Enamine Building Blocks
MP 204...208 Enamine Building Blocks
MP 205 TCI
Mp [°C] 206 Acros Organics
ALOGPS_SOLUBILITY 4.65e+00 g/l DrugBank-approved
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
UniProt Database Links ACEA_HYPME; DPEP1_BOVIN; DPEP1_HUMAN; DPEP1_MOUSE; DPEP1_PIG; DPEP1_RABIT; DPEP1_RAT; DPEP1_SHEEP; DPEP2_HUMAN; DPEP2_MOUSE; DPEP2_RAT; DPEP3_HUMAN; DPEP3_MACFA; DPEP3_MOUSE; DPEP3_RAT; LAAA_PSEAZ; LAAA_PSEFS; RSAM_PSESP ChEBI
Melting_Point ca 200? dec. Alfa-Aesar
Melting_Point ca 200° dec. Alfa-Aesar
Melting_Point ca 212? dec. Alfa-Aesar
Melting_Point ca 212° dec. Alfa-Aesar
Therapy chelating agent (Cu), antirheumatic SMDC Pharmakon
Patent Database Links EP0970694; EP0984012; EP1043322; EP1104760; EP1157987; EP1176140; EP1310488; EP1422218; EP1559431; EP1630164; EP1759700; EP1800666; EP1889847; EP1995256; US2001025052; US2002058629; US2003013770; US2003166619; US2004014720; US2004023890; US2004171682; US2 ChEBI
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : P-8548 NIH Clinical Collection via PubChem
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: P-8548 NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DAPE-1-B Succinyl-diaminopimelate Desuccinylase (cluster #1 Of 1), Bacterial Bacteria 4600 0.83 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DAPE_HAEIN P44514 Succinyl-diaminopimelate Desuccinylase, Haein 4600 0.83 Binding ≤ 10μM

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

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