UCSF

ZINC00011012

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 30th, 2005 19 Yes

Popular Name: Ketorolac Ketorolac

Find On: PubMed — Wikipedia — Google

CAS Numbers: 66635-83-4 , 74103-06-3 , 74103-07- , 74103-07-4 , 74103-07-4, 74103-06-3 [k , 74103-07-4, 74103-06-3 [ketorolac] , [74103-06-3] , [74103-07-4]

Other Names:

(+-)-5-Benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

(+-)-5-Benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid, compound with 2-amino-2-(hydroxymethyl)-1,3-propanediol (1:1); 1H-Pyrrolizine-1-carboxylic acid, 5-benzoyl-2,3-dihydro, (+-)-, compound with 2-amino-2-(hydroxymethyl)-1,3-propanediol (1:1); 1H-P

(+-)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid; (+-)-ketorolac; Ketorolac; rac-ketorolac

(+-)-isomer

(+-)-Ketorolac

(.+/-.)-2,3-Dihydro-5-benzoyl-1H-pyrrolizine-1-carboxylic acid

(±)-5-Benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid tris salt, Toradol

ac

1H-Pyrrolizine-1-carboxylic acid, 2,3-dihydro-5-benzoyl-, (+-)-

1H-Pyrrolizine-1-carboxylic acid, 2,3-dihydro-5-benzoyl-, (.+/-.)-

1H-Pyrrolizine-1-carboxylic acid, 5-benzoyl-2,3-dihydro

1H-Pyrrolizine-1-carboxylic acid, 5-benzoyl-2,3-dihydro-

5-(phenylcarbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

5-Benzoyl-1,2-dihydro-3H-pyrrolo(1,2a)pyrrole-1-carboxylic acid

5-Benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

66635-83-4

74103-06-3

74103-06-3; C07062; Ketorolac

74103-06-3; D08104; Ketorolac (INN); Toradol (TN)

74103-07-4; Acular (TN); D00813; Ketorolac tromethamine (USP); Toradol (TN)

AB00053682

AC-545

AC1L1GSW

Acular

Acular LS

Acular PF

Acular Preservative Free

Acuvail

BPPC

BRD-A40639672-234-05-7

C07062

CHEBI:105080

CHEMBL469

CID3826

CPD000058461

CPD000058461; Ketorolac tromethamine; SAM001246596

CPD000058461; SAM001246596; TORADOL

D020910

D08104

DAP000618

DB00465

Dolac

Droal

Exodol

I14-2832

INN)

INN); Ketorolac Tromethamine (FDA

Ketoralac

Ketoralac;Ketorolac Tromethamine;Ketorolaco [Spanish];Ketorolacum [Latin]

Ketorolac (BAN

Ketorolac (INN)

Ketorolac (Toradol)

Ketorolac (tromethamine salt)

Ketorolac tris salt

Ketorolac trometamol

Ketorolac Tromethamine

Ketorolac Tromethamine (FDA

Ketorolac [INN:BAN]

ketorolac; ketorolaco; ketorolacum

Ketorolaco

Ketorolaco [Spanish]

Ketorolaco [Spanish]; Ketorolacum [Latin]; Ketoralac; Ketorolac Tromethamine

Ketorolaco [Spanish];Ketorolacum [Latin];Ketoralac;Ketorolac Tromethamine

Ketorolacum

Ketorolacum [Latin]

Ketrolac.Tromethamine Salt

Lixidol

LS-139094

Macril

MFCD00864281

MFCD00887595

MolPort-005-933-093

N/A

NCGC00185990-01

ROX-828

ROX-888

RS 37619

RS-37619

SBB067312

SPRIX

STL018674

Tora-Dol

Toradol

Toradol (TN)

Toratex

UNII-YZI5105V0L

USAN

USAN)

USP

USP)

USP); Ketorolac (BAN

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) 2.20 8.61 -49.61 0 4 -1 62 254.265 3 ↓

Vendor Notes

Note Type Comments Provided By
MP 165 - 167 °C Fluorochem
ALOGPS_SOLUBILITY 5.13e-01 g/l DrugBank-approved
Purity 95% Fluorochem
Purity 99% APIChem
Purity >99% Fluorochem
Therapy antiinflammatory SMDC MicroSource
Target COX Selleck Chemicals
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP01182k; 1 Tris(hydroxymethyl)aminomethane NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP01182k; SALT: 1 Tris(hydroxymethyl)aminomethane NIH Clinical Collection via PubChem
Indications short term relief of pain KeyOrganics Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTGDS-1-E Prostaglandin-H2 D-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 230 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PTGDS_MOUSE O09114 Prostaglandin-H2 D-isomerase, Mouse 230 0.49 Binding ≤ 1μM
PTGDS_MOUSE O09114 Prostaglandin-H2 D-isomerase, Mouse 230 0.49 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

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