UCSF

ZINC00154642

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 16 Yes

Popular Name: N-Phenylanthranilic acid N-Phenylanthranilic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: , 91-40-7 , [91-40-7]

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) 3.97 7.52 -51.5 1 3 -1 52 212.228 3 ↓

Vendor Notes

Note Type Comments Provided By
biological_use Cardiant ZereneX Building Blocks
Mp [°C] 182 - 187 Acros Organics
MP 185 - 188 Enamine Building Blocks
Melting_Point 185-188? Alfa-Aesar
Melting_Point 185-188° Alfa-Aesar
MP 185...188 Enamine Building Blocks
MP 187 TCI
UniProt Database Links 2ABB_MOUSE; 3BHS6_MOUSE; 4F2_MOUSE; A2MP_MOUSE; ABLM2_MOUSE; ABLM3_MOUSE; ABRA_PIG; ACL6B_MOUSE; ADA10_MOUSE; ADA19_MOUSE; ADA_MOUSE; AFF4_MOUSE; AGAP1_MOUSE; AGR2_MOUSE; AKT1_MOUSE; ALPK3_MOUSE; ANGP1_MOUSE; ANR17_MOUSE; AQR_MOUSE; CARM1_MOUSE; CATJ_RAT ChEBI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
biological_use Cardiant IBScreen Bioactives
mechanism Chloride channel blocker IBScreen Bioactives
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation Acros Organics
therap ion channel (Cl) blocker MicroSource Spectrum
Warnings IRRITANT Matrix Scientific
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AK1C2-1-E Aldo-keto Reductase Family 1 Member C2 (cluster #1 Of 1), Eukaryotic Eukaryotes 440 0.56 Binding ≤ 10μM
AK1C3-1-E Aldo-keto-reductase Family 1 Member C3 (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.51 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AK1C2_HUMAN P52895 Aldo-keto Reductase Family 1 Member C2, Human 440 0.56 Binding ≤ 1μM
AK1C2_HUMAN P52895 Aldo-keto Reductase Family 1 Member C2, Human 440 0.56 Binding ≤ 10μM
AK1C3_HUMAN P42330 Aldo-keto-reductase Family 1 Member C3, Human 1500 0.51 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Retinoid metabolism and transport
Synthesis of bile acids and bile salts via 24-hydroxycholesterol
Synthesis of bile acids and bile salts via 27-hydroxycholesterol
Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

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