UCSF

ZINC14879985

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 16th, 2008 32 No

Popular Name: Methacycline hydrochloride Methacycline hydrochloride

Find On: PubMed — Wikipedia — Google

CAS Numbers: 3963-95-9 , 3963-95-9, 914-00-1 [meth , 3963-95-9, 914-00-1 [methacycline] , 914-00-1

Other Names:

(2Z,4S,4aR,5S,5aR,12aS)-2-[amino(hydroxy)methylidene]-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methylidene-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione

(2Z,4S,4aR,5S,5aR,12aS)-2-[amino(hydroxy)methylidene]-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methylidene-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione hydrochloride

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

cycline

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

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

309

3963-95-9 (mono-hydrochloride)

4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-2-naphthacenecarboxamide

6-Demethyl-6-deoxy-5-hydroxy-6-methylenetetracycline

6-Deoxy-6-demethyl-6-methylene-5-oxytetracycline

6-Methylene-5-hydroxytetracycline

6-Methylene-5-oxytetracycline

6-Methyleneoxytetracycline

914-00-1

AB00514707

AC-13213

AC1NQXY8

Bialatan

BRD-A49035384-003-04-0

C07654

C22H22N2O8

CHEBI:304538

CHEMBL124506

CHEMBL249837

CID5281054

D04972

DAP000883

DB00931

EINECS 213-017-5

GS 2876

GS-2876

HSDB 3118

LS-93875

Metaciclina

Metaciclina [INN-Spanish]

Metacycline

Metacycline (INN)

Metacycline (INN); Methacycline (BAN

Metacycline hydrochloride, 98%, sec. Standard

Metacycline;Methacyclin

Metacyclinum

Metacyclinum [INN-Latin]

METHACYCLIME HYDROCHLORIDE

Methacyclin

Methacycline

Methacycline (BAN

Methacycline (USAN)

Methacycline amphoteric

Methacycline base

Methacycline Hcl

Methacycline [USAN:BAN]

Methacyclinum

Methylenecycline

Methyleneoxytetracycline

MFCD04972012

MolPort-002-525-541

NCGC00179358-01

Oxytetracycline, 6-methylene-

Rondomycin

STOCK1N-51719

Tri-methacycline

UNII-IR235I7C5P

USAN); Methacycline HCl (FDA

USAN); Methacycline Hydrochloride (FDA

USP)

USP); Metacycline (INN)

Download: MOL2 SDF SMILES Flexibase

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) -1.75 -2.38 -66.56 6 10 -1 184 441.416 1 ↓
Hi High (pH 8-9.5) -1.02 -1.44 -112.17 5 10 -2 187 440.408 2 ↓
Hi High (pH 8-9.5) -1.75 -1.43 -155.4 5 10 -2 187 440.408 1 ↓
Hi High (pH 8-9.5) -1.02 -0.5 -236.18 4 10 -3 190 439.4 2 ↓
Mid Mid (pH 6-8) -1.02 -0.47 -55.82 7 10 0 186 442.424 2 ↓
Mid Mid (pH 6-8) -1.02 -2.44 -56.95 6 10 -1 184 441.416 2 ↓
Mid Mid (pH 6-8) -1.75 -0.49 -66.68 7 10 0 186 442.424 1 ↓
Mid Mid (pH 6-8) -1.02 -1.49 -137.21 5 10 -2 187 440.408 2 ↓
Mid Mid (pH 6-8) -1.02 0.73 -115.17 6 10 -1 188 441.416 2 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 3.122 Bitter DB
ALOGPS_SOLUBILITY 7.32e-01 g/l DrugBank-approved
Therapy antibacterial SMDC MicroSource
Indications Antibiotic KeyOrganics Bioactives
PUBCHEM_PATENT_ID EP0025495A1; EP0027258A1; EP0034347A2; EP0056992A1; EP0064040A1; EP0091964A1; EP0091964B2; EP0110955A1; EP0110955B1; EP0126145A1; EP0126145B1; EP0129284A2; EP0129285A2; EP0129285B1; EP0131369A2; EP0137661A2; EP0178624A2; EP0182635A1; EP0201057A2; EP020105 IBM Patent Data
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

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 2500 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MDFA_ECOLI P0AEY8 Multidrug Translocase MdfA, Ecoli 2500 0.25 Functional ≤ 10μM

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