UCSF

ZINC19795961

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 10th, 2008 32 No

Popular Name: Demeclocycline hydrochloride Demeclocycline hydrochloride

Find On: PubMed — Wikipedia — Google

CAS Numbers: 127-33-3 , 64-73-3 , [64-73-3]

Other Names:

(2E)-2-[amino(hydroxy)methylidene]-7-chloro-4-(dimethylamino)-6,10,11,12a-tetrahydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione

(2E,4S,4aS,5aS,6R,12aR)-2-[amino(hydroxy)methylidene]-7-chloro-4-(dimethylamino)-6,10,11,12a-tetrahydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione

(2E,4S,4aS,5aS,6S,12aS)-2-[amino(hydroxy)methylidene]-7-chloro-4-(dimethylamino)-6,10,11,12a-tetrahydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione

(2Z,4S,4aS,5aS,6S,12aS)-2-[amino(hydroxy)methylidene]-7-chloro-4-(dimethylamino)-6,10,11,12a-tetrahydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione

(4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide

cycline

127-33-3

127-33-3; D03680; DMCTC; Demeclocycline (USP); Demethylchlortetracycline (JAN)

16204-02-7

2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-

2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-, (4S,4aS,5aS,6S,12aS)-

2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-, (4S-(4alpha,4aalpha,5aalpha,6beta,12aalpha))-

2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-, monohydrochloride; 2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1

2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-, [4S-(4.alpha.,4a.alpha.,5a.alpha.,6.beta.,12a.alpha.)]-

2-[amino(hydroxy)methylidene]-7-chloro-4-(dimethylamino)-6,10,11,12a-tetrahydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione

6-Demethyl-7-chlorotetracycline

6-demethyl-7-chlorotetracycline hydrochloride; 7-chloro-6-demethyltetracycline hydrochloride; [4S-(4alpha,4aalpha,5aalpha,6beta,12aalpha)]-7-chloro-4-(dimethylamino)1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-2-naphthacenecarboxam

6-demethyl-7-chlorotetracycline; 7-chloro-6-demethyltetracycline; DMCT; DMCTC; [4S-(4alpha,4aalpha,5aalpha,6beta,12aalpha)]-7-chloro-4-(dimethylamino)1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-2-naphthacenecarboxamide; demethylch

6-Demethyl-7-chlorotetracycline;6-Demethylchlorotetracycline;7-Chloro-6-demethyltetracycline;Demeclociclina [INN-Spanish];Demeclocycline [USAN:BAN];Demeclocyclinum [INN-Latin];Demethylchlorotetracycline;Demethylchlortetracyclin;Demethylchlortetracycline;D

6-Demethyl-7-chlortetracycline

6-Demethylchlorotetracycline

6-Demethylchlortetracycline

6-Demetil-7-clorotetraciclina

6-Demetil-7-clorotetraciclina [Italian]

64-73-3

64-73-3 (mono-hydrochloride)

64-73-3; CPD001496930; Demeclocycline; SAM002589921

64-73-3; D00290; DMCTC; Declomycin (TN); Demeclocycline hydrochloride (USP); Demethylchlortetracycline hydrochloride (JP16)

64-73-3; Demeclocycline hydrochloride; Prestwick_235

7-Chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-2-naphthacenecarboxamide

7-Chloro-4-dimethylamino-3,6,10,12,12a-pentahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-naphthacene-2-carboxylic acid amide

7-Chloro-6-demethyltetracycline

8059-70-9

AC1L1EWT

AC1NQXW1

AC1NSJXH

AC1NSQ1X

AC1O7G2H

BAN

BAN); Demethylchlortetracycline HCl (JAN)

Bioterciclin

BPBio1_000844

BSPBio_000766

BSPBio_002135

C21H21ClN2O8

CAS-64-73-3

CHEBI:4392

CHEBI:554084

CHEMBL1591

Chlortetracycline, 6-demethyl-

CID2983

CID5281009

CID5311063

CID5367858

CID6603821

Clortetrin

CPD001496930

CPD001496930; Demeclocycline; SAM002589921

D03680

DAP000402

DB00618

Declomycin

Deganol

Demeclociclina

Demeclociclina [INN-Spanish]

demeclociclina; demeclocycline; demeclocyclinum

Demeclocycline

Demeclocycline (BAN

Demeclocycline (INN

Demeclocycline (USP)

Demeclocycline HCL

Demeclocycline hydrochloride, Antibiotic for Culture Media Use Only

Demeclocycline Monohydrochloride

Demeclocycline [USAN:BAN]

Demeclocyclinum

Demeclocyclinum [INN-Latin]

Demeclor

Demethylchlorotetracycline

Demethylchlortetracyclin

Demethylchlortetracycline

Demethylchlortetracycline (JAN)

Demethylchlortetracycline base

Demethylchlortetracycline hydrochloride

Demethylchlortetracyclinum

Demetraclin

Diuciclin

DivK1c_000863

DMCT

DMCT (antibiotic)

DMCTC

EINECS 204-834-8

Elkamicina

FDA

HSDB 3051

IDI1_000863

INN

JAN); Demeclocycline HCl (BAN

JAN); Demeclocycline HCl (FDA

JAN); Demethylchlortetracycline Hydrochloride (JAN)

KBio1_000863

KBio2_001376

KBio2_003944

KBio2_006512

KBio3_001355

KBioGR_000926

KBioSS_001376

Ledermycin

Ledermycin hydrochloride

LS-187188

LS-93855

Methylchlorotetracycline

Mexocine

MFCD00082371

N/A

NCGC00015359-01

NCGC00015359-02

NCGC00016290-01

NCGC00162149-02

NCGC00162149-03

NCGC00162149-04

NINDS_000863

Novotriclina

Perciclina

Prestwick0_000753

Prestwick1_000753

Prestwick2_000753

Prestwick3_000753

RP 10192

SAM002589921

SMP1_000091

SPBio_001023

SPBio_002705

Spectrum2_001132

Spectrum3_000378

Spectrum4_000313

Spectrum5_000831

Spectrum_000896

Sumaclina

Tetracycline, 7-chloro-6-demethyl-

Tri-demethylchlortetracycline

Tri-demethylchlortetracycline;Demethylchlortetracyclinum;Demethylchlorotetracycline;Demeclocycline [USAN:BAN];Demethylchlortetracycline;6-Demethyl-7-chlorotetracycline;Demeclociclina [INN-Spanish];DMCT;Demethylchlortetracyclin;Demeclocyclinum [INN-Latin]

UNII-5R5W9ICI6O

USP

USP); Demeclocycline Hydrochloride (BAN

USP); Demethylchlortetracycline (DCF

USP); Demethylchlortetracycline HCl (JAN)

[4S-(4alpha,4aalpha,5aalpha,6beta,12aalpha)]-7-chloro-4-(dimethylamino)1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-2-naphthacenecarboxamide

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) -1.38 -2.26 -63.05 6 10 -1 184 463.85 1 ↓
Ref Reference (pH 7) -0.93 -2.27 -62.34 6 10 -1 184 463.85 1 ↓
Hi High (pH 8-9.5) -1.38 -1.28 -142.66 5 10 -2 187 462.842 1 ↓
Hi High (pH 8-9.5) -0.93 -1.28 -146.17 5 10 -2 187 462.842 1 ↓
Hi High (pH 8-9.5) -1.38 0.5 -131.42 6 10 -1 188 463.85 1 ↓
Hi High (pH 8-9.5) -0.64 -0.65 -230.89 4 10 -3 190 461.834 2 ↓
Hi High (pH 8-9.5) -0.64 -1.71 -106.29 5 10 -2 187 462.842 2 ↓
Hi High (pH 8-9.5) -1.38 -1.2 -139.68 5 10 -2 187 462.842 1 ↓
Hi High (pH 8-9.5) -0.64 1.21 -162.84 5 10 -2 191 462.842 2 ↓
Mid Mid (pH 6-8) -0.64 -1.63 -137.53 5 10 -2 187 462.842 2 ↓
Mid Mid (pH 6-8) -1.38 -0.54 -66.11 7 10 0 186 464.858 1 ↓
Mid Mid (pH 6-8) -0.64 -0.67 -54.35 7 10 0 186 464.858 2 ↓
Mid Mid (pH 6-8) -1.38 -0.49 -59.99 7 10 0 186 464.858 1 ↓
Mid Mid (pH 6-8) -0.64 0.54 -115.99 6 10 -1 188 463.85 2 ↓
Mid Mid (pH 6-8) -0.64 -2.7 -56.87 6 10 -1 184 463.85 2 ↓
Lo Low (pH 4.5-6) -0.93 -0.56 -65.7 7 10 0 186 464.858 1 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 5.30e-01 g/l DrugBank-approved
Therapy antibacterial SMDC MicroSource
Target Antifection Selleck Chemicals
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : A-8904; NCC_SUPPLIER_SAMPLE_COMMENTS : LIGHT-YELLOW POWDER NIH Clinical Collection via PubChem
Target Others Selleck Chemicals
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: A-8904; SUPPLIER_COMMENTS: LIGHT-YELLOW POWDER NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50380-2-O Mycobacterium Smegmatis (cluster #2 Of 4), Other Other 5920 0.23 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 794 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50380 Z50380 Mycobacterium Smegmatis 1880 0.25 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 1000 0.26 Functional ≤ 10μM

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