General Information of the Compound
Compound ID
CP0069867
Compound Name
Alcaine
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Synonyms
2-(Diethylamino)ethyl 3-amino-4-propoxybenzoate
2-diethylaminoethyl 3-amino-4-propoxybenzoate
3-Amino-4-propoxybenzoic acid 2-(diethylamino)ethyl ester
Ak-Taine (TN)
Ak-taine
Alcaine
Alcaine (TN)
BENZOIC ACID, 3-AMINO-4-PROPOXY-, 2-(DIETHYLAMINO)ETHYL ESTER
Beta-(Diethylamino)ethyl 4-n-propoxybenzoate
Diocaine
Kainair
Ocu-Caine
Ophthaine
Ophthetic
Paracaine
Proparacaine
Prossimetacaina
Prossimetacaina [DCIT]
Proximetacaina
Proximetacaina [INN-Spanish]
Proximetacainum
Proxymetacaine
Proxymetacaine (INN)
Proxymetacaine Hcl
Proxymetacaine [INN:BAN]
Proxymetacainum
Proxymetacainum [INN-Latin]
Spectro-Caine
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Structure
Formula
C16H26N2O3
Molecular Weight
294.395
Canonical SMILES
CCCOc1ccc(cc1N)C(=O)OCCN(CC)CC
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InChI
InChI=1S/C16H26N2O3/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3
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InChIKey
KCLANYCVBBTKTO-UHFFFAOYSA-N
CAS
499-67-2
Physicochemical Property
logP
2.5562
Rotatable Bonds
9
Heavy Atom Count
21
Polar Areas
64.79
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
21

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 4935
SID: 14751470
ChEMBL ID
CHEMBL1196
DrugBank ID
DB00807
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00918, Amine oxidase [flavin-containing] A
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4
 Cell Line Info 
Trichoplusia ni (Cabbage looper)  1
1
IC50 = 1777 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Proparacaine )
Drug Name Proparacaine
Indication
Anaesthesia
Approved
Target(s)
Voltage-gated sodium channel alpha Nav1.8 (SCN10A)
 Target Info 
Modulator