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ZINC 12

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Quick Search ZINC ID or SMILES

Synonyms (208)
Vendors (29)
Annotations (28)
Representations (2)
Notes (10)
Targets (6)
Clustered (6)
Reactome (2)
Rings (0)
Analogs (5)

ZINC00020250

20250

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since	Heavy atoms	Benign functionality
September 27^th, 2005	20	Yes

Popular Name: Promethazine hydrochloride Promethazine hydrochloride

Find On: PubMed — Wikipedia — Google

CAS Numbers: 17693-51-5 , 58-33-3 , 58-33-3, 60-87-7 , 58-33-3, 60-87-7 [promethazine] , 60-87-7 , [17693-51-5] , [58-33-3]

Other Names:

(2-Dimethylamino-2-methyl)ethyl-N-dibenzoparathiazine

(2-Dimethylamino-2-methyl)ethyl-N-dibenzoparathiazine; 10-(2-(Dimethylamino)-2-methylethyl)phenothiazine; 10-(2-(Dimethylamino)propyl)phenothiazine; 10H-Phenothiazine-10-ethanamine, N,N,alpha-trimethyl-; 3277 RP; A-91033; Antiallersin; Aprobit; Atosil; Av

(2-dimethylamino-2-methyl)ethyl-N-dibenzoparathiazine; 10-(2-Dimethylaminopropyl)phenothiazine; 10-[2-(dimethylamino)propyl]phenothiazine; N,N,alpha-trimethyl-10H-phenothiazine-10-ethanamine; N-(2'-dimethylamino-2'-methyl)ethylphenothiazine; Promethazine

(2S)-N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine

(Dimethylamino-2-propyl-10-phenothiazine hydrochloride

10-(2-(Dimethylamino)-2-methylethyl)phenothiazine

10-(2-(Dimethylamino)propyl)phenothiazine

10-(2-Dimethylaminopropyl)phenothiazine

10-(2-Dimethylaminopropyl)phenothiazine compound of 8-chlorotheophylline; 1H-Purine-2,6-dione, 8-chloro-3,7-dihydro-1,3-dimethyl-, compd. with N,N,alpha-trimethyl-10H-phenothiazine-10-ethanamine (1:1); 8-Chloro-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione

10-(2-Dimethylaminopropyl)phenothiazine; 60-87-7; C07404; Promethazine

10-[2-(Dimethylamino)propyl]phenothiazine

10H-Phenothiazine-10-ethanamine, N,N,.alpha.-trimethyl-

10H-Phenothiazine-10-ethanamine, N,N,alpha-trimethyl-

10H-Phenothiazine-10-ethanamine, N,N,alpha-trimethyl- (9CI)

10H-Phenothiazine-10-ethanamine, N,N,alpha-trimethyl-, radical ion(1+)

17693-51-5; Avomine (TN); D01242; Promethazine teoclate (JAN/INN)

4-27-00-01253 (Beilstein Handbook Reference)

58-33-3; CPD000058379; Phenergan; SAM002264636

C17H20N2S.C15H21NO2.2Cl; LS-178582; MEPERGAN; MEPERIDINE HYDROCHLORIDE; PROMETHAZINE HYDROCHLORIDE

CPD000058379; Phenergan; Promethazine hydrochloride; SAM002264636

D08768; Hiberna (TN); Promethazine hibenzate

Dimethylamino-isopropyl-phenthiazin

Dimethylamino-isopropyl-phenthiazin [German]

EINECS 200-489-2

InChI=1/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3

INN); Promethazine HCl (FDA

INN); Promethazine Hydrochloride (FDA

Isopromethazine

Isopromethazine;Lilly 1516;Proazaimine;Proazamine;Promazinamide;Prometazine;Promethazin;Promethiazine;Promezathine;Prothazin;Prothazine

MolPort-001-783-684

Mymethazine Fortis

N,N,alpha-Trimethyl-10H-phenothiazine-10-ethanamine

N,N-dimethyl-1-(10H-phenothiazin-10-yl)propan-2-amine

N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine

N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine hydrochloride

N-(2'-Dimethylamino-2'-methyl)ethylphenothiazine

N-Dimethylamino-2-methylethyl thiodiphenylamine

NCGC00015817-10

NCGC00089735-02

NCGC00089735-03

Phenergan Fortis

Phenothiazine, 10-(2-dimethylaminopropyl)-

Phenothiazine, 10-[2-(dimethylamino)propyl]-

Prestwick0_000888

Prestwick1_000888

Prestwick2_000888

Prestwick3_000888

Prometazina [INN-Spanish]

prometazina; promethazine; promethazinum

Promethazine (BAN

Promethazine (hydrochloride)

Promethazine (JAN/INN)

PROMETHAZINE (SEE ALSO PROMETHAZINE HYDROCHLORIDE 58-33-3)

Promethazine 8-chlorotheophyllinate

promethazine cation; promethazinium

Promethazine HCl

Promethazine hydrochlorine

Promethazine theoclate

Promethazine [INN:BAN]

promethazine(1+)

PromethazineHcl

promethazineteoclate

Promethazinum [INN-Latin]

PWWVAXIEGOYWEE-UHFFFAOYSA-

Spectrum2_000840

Spectrum3_001019

Spectrum4_001149

Spectrum5_000977

Spectrum_000868

UNII-FF28EJQ494

WLN: T C666 BN ISJ B1Y1&N1&1

SMILES:

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.44	10.9	-39.35	1	2	1	9	285.436	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.44	8.85	-6.05	0	2	0	8	284.428	3	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
Molecular_Solubility	3.796	Bitter DB
ALOGPS_SOLUBILITY	2.45e-02 g/l	DrugBank-approved
Indications	anithistamine	KeyOrganics Bioactives
Indications	anithistamine, allergic disorders	KeyOrganics Bioactives
therap	antihistaminic	MicroSource Spectrum
Patent Database Links	EP1181933; EP1571145; EP1639994; EP1777223; EP1815846; EP1829527; EP1829528; EP1829534; EP1832287; EP1889847; EP1913937; EP1941878; EP1967234; EP1990639; US2002176888; US2003236298; US2005070525; US2005080075; US2005090652; US2005113383; US2005182103; US2	ChEBI
Therapy	H1 Histamine receptor antagonist; anticholinergic	SMDC Iconix
Target	Histamine Receptor	Selleck Chemicals
PUBCHEM_SUBSTANCE_COMMENT	NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : P-4897; 1 hydrogen chloride	NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT	SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: P-4897; SALT: 1 hydrogen chloride	NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PRIO-1-E	Prion Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	8000	0.36	Binding ≤ 10μM
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	6900	0.36	Binding ≤ 10μM
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	6900	0.36	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	6900	0.36	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	6900	0.36	Binding ≤ 10μM
Z50425-2-O	Plasmodium Falciparum (cluster #2 Of 22), Other	Other	400	0.45	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PRIO_HUMAN	P04156	Prion Protein, Human	8000	0.36	Binding ≤ 10μM
SCN1A_HUMAN	P35498	Sodium Channel Protein Type I Alpha Subunit, Human	6900	0.36	Binding ≤ 10μM
SCN2A_HUMAN	Q99250	Sodium Channel Protein Type II Alpha Subunit, Human	6900	0.36	Binding ≤ 10μM
SCN3A_HUMAN	Q9NY46	Sodium Channel Protein Type III Alpha Subunit, Human	6900	0.36	Binding ≤ 10μM
SCN8A_HUMAN	Q9UQD0	Sodium Channel Protein Type VIII Alpha Subunit, Human	6900	0.36	Binding ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	2511.88643	0.39	Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description	Species
Interaction between L1 and Ankyrins	Homo sapiens (SCN1A_HUMAN)
NCAM1 interactions	Homo sapiens (PRIO_HUMAN)

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

Synonyms (208)
Vendors (29)
Annotations (28)
Representations (2)
Notes (10)
Targets (6)
Clustered (6)
Reactome (2)
Rings (0)
Analogs (5)