UCSF

ZINC01869694

Substance Information

In ZINC since Heavy atoms Benign functionality
October 9th, 2004 19 Yes

CAS Numbers: 52263-47-5 , 53716-49-7 , [53716-49-7]

Other Names:

( -)-6-Chlor-alpha-methyl-2-carbazolessigsaeure

( -)-6-Chlor-alpha-methyl-2-carbazolessigsaeure; (+-)-6-Chloro-alpha-methylcarbazole-2-acetic acid; (+-)-isomer of carprofen; 9H-Carbazole-2-acetic acid, 6-chloro-alpha-methyl-, (+-)-; BRN 0487098; C 5720; C15H12ClNO2; CARPROFEN; CCRIS 3507; Carprofen [US

(+-)-6-Chloro-alpha-methylcarbazole-2-acetic acid

(+-)-6-chloro-alpha-methylcarbazole-2-acetic acid; (+/-)-2-(3-chloro-9H-carbazol-7-yl)propanoic acid; 2-(6-Chloro-9H-carbazol-2-yl)-propionic acid; 6-chloro-alpha-methyl-9H-carbazole-2-acetic acid

(+-)-isomer of carprofen

(+/-)-2-(3-chloro-9H-carbazol-7-yl)propanoic acid

(-)-carprofen; (R)-(-)-carprofen; (R)-2-(3-chloro-9H-carbazol-7-yl)propanoic acid; (R)-2-(6-chloro-9H-carbazol-2-yl)-propionic acid; (R)-6-chloro-alpha-methylcarbazole-2-acetic acid

(.+-.)-6-Chloro-.alpha.-methylcarbazole-2-acetic acid

(R)-carprofen

profen

2-(6-Chloro-9H-carbazol-2-yl)-propionic acid

2-(6-chloro-9H-carbazol-2-yl)propanoic acid

2-(6-Chloro-9H-carbazol-2-yl)propanoic acid;6-Chloro-alpha-methyl-9H-carbazole-2-acetic acid;6-Chloro-alpha-methylcarbazole-2-acetic acid;Carprofene [inn-french];Carprofeno [inn-spanish];Carprofenum [inn-latin]

33975_FLUKA

33975_RIEDEL

5-22-03-00391 (Beilstein Handbook Reference)

52263-47-5

53716-49-7

53716-49-7; C18364; Carprofen

53716-49-7; Carprofen (USAN/INN); D03410; Rimadyl (TN)

6-Chlor-alpha-methyl-carbazol-2-essigsaeure

6-Chlor-alpha-methyl-carbazol-2-essigsaeure [German]

6-Chloro-alfa-methyl-9H-carbazole-2-acetic acid

6-Chloro-alpha-methyl-9H-carbazole-2-acetic acid

6-Chloro-alpha-methylcarbazole-2-acetic acid

9H-Carbazole-2-acetic acid, 6-chloro-.al

9H-Carbazole-2-acetic acid, 6-chloro-.alpha.-methyl-, (-)-

9H-Carbazole-2-acetic acid, 6-chloro-.alpha.-methyl-, (.+-.)-

9H-CARBAZOLE-2-ACETIC ACID, 6-CHLORO-alpha-METHYL-

9H-CARBAZOLE-2-ACETIC ACID, 6-CHLORO-alpha-METHYL-, (+-)-

AC-1266

AC1L1DZZ

BB_SC-2794

BRN 0487098

C 5720

C-5720

C15H12ClNO2

Carprofen (BAN

Carprofen (USAN/INN)

Carprofen [USAN:INN:BAN]

carprofen; carprofene; carprofeno; carprofenum

Carprofene

Carprofene [inn-french]

Carprofeno

Carprofeno [inn-spanish]

Carprofeno [Spanish]

Carprofenum

Carprofenum [inn-latin]

CCRIS 3507

CHEBI:364453

CHEMBL1316

CID2581

D03410

DAP000975

DB00821

EINECS 258-712-4

FDA

HMS1921D04

HMS2092B16

I06-0673

Imadyl

INN

KBio3_001978

KBioGR_001595

LS-51673

LS-51674

MFCD00079028

MLS001201778

MLS001306441

MolPort-002-070-322

N/A

NCGC00094937-01

NCGC00094937-02

NSC 297935

NSC297935

pha.-methyl-, (.+-.)-

QA-9742

Ridamyl

Rimadyl

Rimadyl (TN)

Ro 20-5720

Ro 20-5720/000

Ro 205720

Ro-20-5720

Ro-20-5720-000

Ro-20-5720/000

Ro-205720000

SMR000718633

SPBio_001112

SPECTRUM1502006

Spectrum2_001236

Spectrum3_000939

Spectrum4_001038

Spectrum5_001802

STK711093

UNII-FFL0D546HO

USAN)

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) 4.32 9.04 -46.59 1 3 -1 56 272.711 2

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 3.79e-03 g/l DrugBank-approved
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
biological_use Analgesic IBScreen Bioactives
biological_use Antiinflammatory agent IBScreen Bioactives
Therapy antiinflammatory, analgesic SMDC Pharmakon
biological_use Antipyretic IBScreen Bioactives IBScreen Bioactives
Target COX Selleck Chemicals
PUBCHEM_PATENT_ID EP0109036A1; EP0114886A1; EP0123739A2; EP0138481A2; EP0138481B1; EP0140709A2; EP0140709B1; EP0147741A2; EP0147847A2; EP0149545A2; EP0152004A1; EP0174770A1; EP0178624A2; EP0179277A1; EP0180597A1; EP0180597B1; EP0189788A1; EP0190851A1; EP0229022A2; EP023125 IBM Patent Data
Target Others Selleck Chemicals
mechanism Prostaglandin antagonist IBScreen Bioactives
UniProt Database Links S226A_XENLA; S22A6_BOVIN; S22A6_DANRE; S22A6_HUMAN; S22A6_MACFA; S22A6_MOUSE; S22A6_PIG; S22A6_PONAB; S22A6_PSEAM; S22A6_RABIT; S22A6_RAT ChEBI
Indications veterinary NSAID KeyOrganics Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 102 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 100 0.52 Binding ≤ 1μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 100 0.52 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nicotinamide salvaging
Synthesis of 15-eicosatetraenoic acid derivatives
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

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