UCSF

ZINC00145536

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 12 Yes

Popular Name: Indole-2-carboxylic acid Indole-2-carboxylic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1477-50-5 , 40615-36-9 , 87679-20-7 , [1477-50-5]

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) 1.97 4.99 -46.52 1 3 -1 56 160.152 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 203-206° Matrix Scientific
MP 205 - 208 Enamine Building Blocks
Mp [°C] 205 - 209 Acros Organics
MP 205...208 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% APIChem
Purity 98% Fluorochem
Purity 98+% Matrix Scientific
Melting_Point ca 205? dec. Alfa-Aesar
Melting_Point ca 205° dec. Alfa-Aesar
H phrase H312: Harmful in contact with skin Acros Organics
H phrase H312: Harmful in contact with skin; H315: Causes skin irritation; H335: May cause respiratory irritation; H319: Causes serious eye irritation; H302: Harmful if swallowed Acros Organics
Warnings IRRITANT Matrix Scientific
Warnings Irritant/Refrigerate Matrix Scientific
Therapy NMDA receptor antagonist (gly) SMDC Life and Maybridge (building blocks)
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/p Acros Organics
R phrase R21/22: Harmful in contact with skin and if swallowed. Acros Organics
R phrase R21/22: Harmful in contact with skin and if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase 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-1-E D-amino-acid Oxidase (cluster #1 Of 2), Eukaryotic Eukaryotes 745 0.71 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXDA_HUMAN P14920 D-amino-acid Oxidase, Human 745 0.71 Binding ≤ 1μM
OXDA_HUMAN P14920 D-amino-acid Oxidase, Human 745 0.71 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Glyoxylate metabolism

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

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