UCSF

ZINC04234974

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 16th, 2005 11 Yes

Popular Name: 4H-thieno[3,2-b]pyrrole-5-carboxylic acid 4H-thieno[3,2-b]pyrrole-5-carbox…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 39793-31-2 , [39793-31-2]

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) 1.73 3.06 -47.71 1 3 -1 56 166.181 1 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 180 Acros Organics
Melting_Point 180? Alfa-Aesar
MP 182 - 184 Enamine Building Blocks
MP 182...184 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
H phrase H319: Causes serious eye irritation Acros Organics
H phrase H319: Causes serious eye irritation; H315: Causes skin irritation; H302: Harmful if swallowed; H335: May cause respiratory irritation Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
R phrase R22: Harmful if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S22: Do not breathe dust. Acros Organics
S phrase S22: Do not breathe dust.; S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection. Acros Organics
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXDA-2-E D-amino-acid Oxidase (cluster #2 Of 2), Eukaryotic Eukaryotes 6 1.05 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXDA_HUMAN P14920 D-amino-acid Oxidase, Human 11.9 1.01 Binding ≤ 1μM
OXDA_HUMAN P14920 D-amino-acid Oxidase, Human 11.9 1.01 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Glyoxylate metabolism

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