UCSF

ZINC01530811

Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 19 Yes

Other Names:

caine

136-47-0 (mono-hydrochloride)

136-47-0; D00741; Protocaine hydrochloride (TN); Tetracaine hydrochloride (JP16/USP)

2-(Dimethylamino)ethyl 4-(butylamino)benzoate

2-(dimethylamino)ethyl 4-(butylamino)benzoate hydrochloride

2-(Dimethylamino)ethyl 4-(butylamino)benzoate hydrochloride (1:1)

2-(Dimethylamino)ethyl 4-(butylamino)benzoic acid hydrochloride

2-(Dimethylamino)ethyl p-(butylamino)benzoate

2-(Dimethylamino)ethyl p-(butylamino)benzoate hydrochloride; 2-(Dimethylamino)ethyl p-(butylamino)benzoate monohydrochloride; 2-Dimethylaminoethanol 4-N-butylaminobenzoate hydrochloride; Amethocaine hydrochloride; Amethocaine monohydrochloride; Anacel; An

2-(Dimethylamino)ethyl p-(butylamino)benzoate; Diaethylaminoaethanol ester der p-butylaminobenzoesaeure; Tetracaine; p-Butylaminobenzoyl-2-dimethylaminoethanol

2-dimethylaminoethyl 4-(butylamino)benzoate

2-Dimethylaminoethylester kyseliny p-butylaminobenzoove

2-Dimethylaminoethylester kyseliny p-butylaminobenzoove [Czech]

4-(Butylamino)benzoic acid 2-(dimethylamino)ethyl ester

4-14-00-01172 (Beilstein Handbook Reference)

4-[Butylamino]benzoic acid-2-[dimethylamino]ethyl ester

508

94-24-6

94-24-6; Amethocaine; C07526; Tetracaine

AB00053549

AC-3480

AC1L1KAQ

Amethocaine

Amethocaine (BAN); Tetracaine (BAN

Amethocaine (BAN); Tetracaine (FDA

Amethocaine (TN)

Anetain

BAN

Benzoic acid, 4-(butylamino)-, 2-(dimethylamino)ethyl ester

benzoic acid, 4-(butylamino)-, 2-(dimethylamino)ethyl ester ,hydrochloride

benzoic acid, 4-(butylamino)-, 2-(dimethylamino)ethyl ester, monohydrochloride

BENZOIC ACID, p-(BUTYLAMINO)-, 2-(DIMETHYLAMINO)ETHYL ESTER

BENZOIC ACID,4-BUTYLAMINO,2-DIMETHYLAMINOETHYL ESTER PANTOCAIN BASE

BPBio1_000422

BRD-K45071273-003-05-8

BRN 2216051

BSPBio_000382

BSPBio_001944

C07526

C15H24N2O2

CAS-136-47-0

CHEBI:132027

CHEBI:9468

CHEMBL698

CID5411

Contralgin

D00551

DAP001431

Diaethylaminoaethanol ester der p-butylaminobenzoesaeure

Diaethylaminoaethanol ester der p-butylaminobenzoesaeure [German]

Dicain

Dicaine

Dikain

Dimethylaminoethyl p-butyl-aminobenzoate

DivK1c_000607

EINECS 202-316-6

FDA

Fissucain

I01-1872

IDI1_000607

InChI=1/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H

INN

Intercain

JAN

KBio1_000607

KBio2_001512

KBio2_004080

KBio2_006648

KBio3_001444

KBioGR_000781

KBioSS_001512

Laudocaine

LIDOCAINE; LIDOCAINE AND TETRACAINE; LS-187998; TETRACAINE

LS-36312

Medicaine

Medihaler-Tetracaine

Meethobalm

Metraspray

MFCD00038912

MFCD00053787

MolPort-001-783-476

Mucaesthin

N/A

NCGC00016049-01

NCGC00016049-02

NCGC00016049-04

NCGC00162367-01

NINDS_000607

Niphanoid

p-(Butylamino)benzoic acid, 2-(dimethylamino)ethyl ester

p-Butylaminobenzoyl-2-dimethylaminoethanol

Pontocaine

Prestwick0_000571

Prestwick1_000571

Prestwick2_000571

Prestwick3_000571

QA-6529

Rexocaine

SBB058194

SPBio_001455

SPBio_002601

Spectrum2_001328

Spectrum3_000562

Spectrum4_000351

Spectrum5_001072

Spectrum_001032

T3812_SIAL

T7383_SIAL

T7383_SIGMA

Tetracaina

Tetracaina [INN-Spanish]

tetracaina; tetracaine; tetracainum

Tetracaine

Tetracaine (USP/INN)

Tetracaine HCl

Tetracaine hydrochloride (Pontocaine)

Tetracaine [USAN:INN]

Tetracaine, HCl

Tetracainehydrochloride

Tetracainum

Tetracainum [INN-Latin]

Tetrakain

Tetrakain [Czech]

UNII-0619F35CGV

Uromucaesthin

USP)

USP); Amethocaine HCl (BAN); Tetracaine HCl (BAN

USP); Amethocaine Hydrochloride (BAN); Tetracaine Hydrochloride (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) 3.43 8.62 -37.54 2 4 1 43 265.377 9

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 3.066 Bitter DB
MP 149 TCI
Indications anesthetic KeyOrganics Bioactives
therap anesthetic (local) MicroSource Spectrum
Target Calcium Channel Selleck Chemicals
Therapy Local anesthetic SMDC Iconix

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNGA1-1-E CGMP-gated Cation Channel Alpha 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6800 0.38 Binding ≤ 10μM
SCN1A-2-E Sodium Channel Protein Type I Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3400 0.40 Binding ≤ 10μM
SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3400 0.40 Binding ≤ 10μM
SCN3A-2-E Sodium Channel Protein Type III Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3400 0.40 Binding ≤ 10μM
SCN8A-2-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3400 0.40 Binding ≤ 10μM
SCN9A-1-E Sodium Channel Protein Type IX Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 7510 0.38 Binding ≤ 10μM
SCN1A-2-E Sodium Channel Protein Type I Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 400 0.47 Functional ≤ 10μM
SCN2A-3-E Sodium Channel Protein Type II Alpha Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 400 0.47 Functional ≤ 10μM
SCN3A-2-E Sodium Channel Protein Type III Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 400 0.47 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SCN9A_HUMAN Q15858 Sodium Channel Protein Type IX Alpha Subunit, Human 500 0.46 Binding ≤ 1μM
CNGA1_BOVIN Q00194 CGMP-gated Cation Channel Alpha 1, Bovin 6800 0.38 Binding ≤ 10μM
SCN1A_HUMAN P35498 Sodium Channel Protein Type I Alpha Subunit, Human 3400 0.40 Binding ≤ 10μM
SCN1A_RAT P04774 Sodium Channel Protein Type I Alpha Subunit, Rat 6000 0.38 Binding ≤ 10μM
SCN2A_RAT P04775 Sodium Channel Protein Type II Alpha Subunit, Rat 6000 0.38 Binding ≤ 10μM
SCN2A_HUMAN Q99250 Sodium Channel Protein Type II Alpha Subunit, Human 3400 0.40 Binding ≤ 10μM
SCN3A_RAT P08104 Sodium Channel Protein Type III Alpha Subunit, Rat 6000 0.38 Binding ≤ 10μM
SCN3A_HUMAN Q9NY46 Sodium Channel Protein Type III Alpha Subunit, Human 3400 0.40 Binding ≤ 10μM
SCN9A_HUMAN Q15858 Sodium Channel Protein Type IX Alpha Subunit, Human 500 0.46 Binding ≤ 10μM
SCN8A_RAT O88420 Sodium Channel Protein Type VIII Alpha Subunit, Rat 6000 0.38 Binding ≤ 10μM
SCN8A_HUMAN Q9UQD0 Sodium Channel Protein Type VIII Alpha Subunit, Human 3400 0.40 Binding ≤ 10μM
SCN1A_HUMAN P35498 Sodium Channel Protein Type I Alpha Subunit, Human 400 0.47 Functional ≤ 10μM
SCN2A_HUMAN Q99250 Sodium Channel Protein Type II Alpha Subunit, Human 400 0.47 Functional ≤ 10μM
SCN3A_HUMAN Q9NY46 Sodium Channel Protein Type III Alpha Subunit, Human 400 0.47 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of the phototransduction cascade
Inactivation, recovery and regulation of the phototransduction cascade
Interaction between L1 and Ankyrins

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