UCSF

ZINC14879992

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 16th, 2008 33 No

Popular Name: Minocycline Hydrochloride Minocycline Hydrochloride

Find On: PubMed — Wikipedia — Google

CAS Numbers: 10118-90-8 , 13614-98-7 , 13614-98-7, 10118-90-8 [m , 13614-98-7, 10118-90-8 [minocycline] , [13614-98-7]

Other Names:

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

(4S,4aS,5aR,12aS)-4,7-Bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboxamide hydrochloride (1:1)

(4S,4AS,5AR,12AS)-4,7-BIS(DIMETHYLAMINO)-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2-CARBOXAMIDE

(4S,4aS,5aR,12aS)-4,7-Bis-dimethylamino-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-naphthacene-2-carboxylic acid amide

(4S-(4alpha,4aalpha,5aalpha,12aalpha))-4,7-Bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxonaphthacene-2-carboxamide monohydrochloride; 2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,

cycline

10118-90-8

10118-90-8; C07225; Minocycline

10118-90-8; D05045; MINO; Minocycline (USAN/INN)

13614-98-7 (mono-hydrochloride)

13614-98-7; Arestin (TN); D00850; Dynacin (TN); MINO; Minocin (TN); Minocycline hydrochloride (JP16/USP); Solodyn (TN)

13614-98-7; Minocycline hydrochloride; Prestwick_626

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

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

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

4708-96-7

7-Dimethylamino-6-demethyl-6-deoxytetracycline

AC1NQXWM

Akamin

Aknemin

Alti-Minocycline

Apo-Minocycline

Arestin

Arestin; Dynacin; Minocin; Minomycin; Solodyn

Bio-0062

Borymycin

BRN 3077644

C07225

C23H27N3O7

CHEBI:44053; CHEBI:6939

CHEBI:50694

CHEBI:529981

CHEMBL1434

CHEMBL259172

CID5281021

CL 59806

CPD001906766; MINOCYCLINE HYDROCHLORIDE; SAM002264621

CRL-1605 & Minocycline

D05045

DAP000405

Dynacin

FDA

FXFM-244

Gen-Minocycline

HMS2090D03

HSDB 3130

INN

JAN

JAN)

Klinomycin

Lactoferrin B & Minocycline

Lactoferrin H & Minocycline

Lederderm

LMPK07000002

LS-93850

MFCD00072105

MFCD00083669

MINO

Mino-Tabs

Minociclina

Minociclina [INN-Spanish]

minociclina; minociclinum; minocycline

minociclinum

Minocin

Minocin (Hydrochloride)

Minocline

Minocyclin

Minocycline

Minocycline (BAN

Minocycline (USAN/INN)

minocycline anion

Minocycline HCl

Minocycline HCl 

Minocycline hydrochloride, 96%+

Minocycline hydrochloride, Antibiotic for Culture Media Use Only

Minocycline Monohydrochloride

Minocycline [USAN:BAN:INN]

minocycline(1-)

Minocycline, HCl

Minocyclinum

Minocyclinum [INN-Latin]

Minocyn

Minoderm

Minomycin

MIY

Mynocine

N/A

NCGC00178854-01

nchembio.559-comp1

Novo-Minocycline

NSC 141993

NSC141993

Periocline

Sebomin

Solodyn

UNII-FYY3R43WGO

USAN); Minocycline HCl (FDA

USAN); Minocycline Hydrochloride (JAN

USP

USP)

Vectrin

Vectrin (Hydrochloride)

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) -0.23 3.53 -52.8 6 10 0 169 457.483 3 ↓
Hi High (pH 8-9.5) -0.23 2.49 -137.36 4 10 -2 170 455.467 3 ↓
Mid Mid (pH 6-8) -0.96 -0.02 -17.13 6 10 0 165 457.483 2 ↓
Mid Mid (pH 6-8) -0.96 0.05 -17.94 6 10 0 165 457.483 2 ↓
Mid Mid (pH 6-8) -0.23 4.72 -116.17 5 10 -1 171 456.475 3 ↓
Mid Mid (pH 6-8) -0.23 1.48 -53.9 5 10 -1 167 456.475 3 ↓
Lo Low (pH 4.5-6) -0.96 1.93 -48.4 7 10 1 166 458.491 2 ↓
Lo Low (pH 4.5-6) -0.96 1.86 -52.09 7 10 1 166 458.491 2 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 3.07e+00 g/l DrugBank-approved
ALOGPS_SOLUBILITY 3.31e+00 g/l DrugBank-approved
Therapy antibacterial SMDC MicroSource
Target Antifectio Selleck Chemicals
biological_use Effective against tetracycline resistant Staphylococci in mice IBScreen Bioactives
Patent Database Links EP0970694; EP1452533; EP1522307; EP1634584; EP1639994; EP1666454; EP1676579; EP1679305; EP1685843; EP1712236; EP1800666; EP1815846; EP1829527; EP1829528; EP1902706; EP1938822; EP1941872; EP1990048; US2003105066; US2003153537; US2004033996; US2004157807; U ChEBI
Patent Database Links EP1642592; WO2007112581; WO2007117352 ChEBI
mechanism Inhibitory effect on 5-lipoxygenase, IBScreen Bioactives
mechanism inhibits apoptosis via attenuation of TNF-alpha IBScreen Bioactives
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : M-4482; 1 hydrogen chloride NIH Clinical Collection via PubChem
Target Others Selleck Chemicals
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: M-4482; 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
MDFA-1-B Multidrug Translocase MdfA (cluster #1 Of 1), Bacterial Bacteria 2600 0.24 Functional ≤ 10μM
Z50380-2-O Mycobacterium Smegmatis (cluster #2 Of 4), Other Other 7230 0.22 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3000 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MDFA_ECOLI P0AEY8 Multidrug Translocase MdfA, Ecoli 2600 0.24 Functional ≤ 10μM
Z50380 Z50380 Mycobacterium Smegmatis 5020 0.22 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 5011.87234 0.22 Functional ≤ 10μM

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