UCSF

ZINC14880004

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 16th, 2008 38 No

Popular Name: Rolitetracycline Rolitetracycline

Find On: PubMed — Wikipedia — Google

CAS Number: 751-97-3

Other Names:

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

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

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

(4S,4aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-N-(pyrrolidin-1-ylmethyl)-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-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-N-(1-pyrrolidinylmethyl)-

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

2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-N-(1-pyrrolidinylmethyl)-, (4S-(4alpha,4aalpha,5aalpha,6beta,12aalpha))-, mononitrate (salt); 2-Naphthacenecarboxamide, 4-(dimethylam

20685-78-3 (mononitrate)

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

68060-64-0

751-97-3

751-97-3; D02282; Rolitetracycline (JAN/USAN/INN); Synterin (TN)

751-97-3; Prestwick_1045; Rolitetracycline

7681-32-5 (nitrate)

AAT 4

AC1NQZM8

AC1NR4RN

AC1O4WIV

BPBio1_000921

Bristacin

BSPBio_000837

C27H33N3O8

CHEMBL1214184

CHEMBL436221

CID5282179

CID5284615

CID6420073

Colbiocin

CPD000058701

CPD000058701; ROLITETRACYCLINE

CPD000058701; ROLITETRACYCLINE; SAM001246892

D02282

DAP000884

DB01301

EINECS 212-031-9

HMS1570J19

HMS2052O05

INN

JAN

Kinteto

LS-93872

MLS000028710

N-(1-Pyrrolidinylmethyl)-tetracycline

N-(1-Pyrrolidinylmethyl)-tetracycline; N-(Pyrrolidinomethyl)tetracycline; Pyrrolidino-methyl-tetracycline; Reverin

N-(Pyrrolidinomethyl)tetracycline

n-Pyrrolidino-methyl-tetracycline

NCGC00179407-01

NSC-50352

Pirrolidinometil-tetraciclina

Pirrolidinometil-tetraciclina [Italian]

Prestwick0_000849

Prestwick1_000849

Prestwick2_000849

Prestwick3_000849

Prestwick_1045

Prm-TC

Pyrrolidino-methyl-tetracycline

Pyrrolidinomethyltetracycline

R2253_FLUKA

R2253_SIGMA

Reverin

Revrin

Rolitetraciclina

Rolitetraciclina [INN-Spanish]

rolitetraciclina; rolitetracycline; rolitetracyclinum

Rolitetracycline (BAN

Rolitetracycline (JAN/USAN/INN)

Rolitetracycline [USAN:INN:BAN:JAN]

Rolitetracyclinum

Rolitetracyclinum [INN-Latin]

SAM001246892

SMR000058701

SO-15659

Solvocillin

SPBio_002758

SQ 15,659

SQ 15659

ST075203

Superciclin

Synotodecin

Synterin

Synterin (TN)

Syntetrex

Syntetrin

Tetracycline, N-(pyrrolidinylmethyl)-

Tetracycline, pyrrolidinomethyl-

Tetraverin

Transcycline

UNII-GH9IW85221

USAN

USAN)

USP); Rolitetracycline Nitrate (JAN

Velacicline

Velacycline

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) -0.18 0.24 -67.99 5 11 -1 174 526.566 4 ↓
Ref Reference (pH 7) 0.10 1.91 -47.63 6 11 0 175 527.574 4 ↓
Hi High (pH 8-9.5) 0.29 -2.14 -141.04 4 11 -2 180 525.558 4 ↓
Hi High (pH 8-9.5) 0.55 0.63 -131.39 4 11 -2 177 525.558 4 ↓
Hi High (pH 8-9.5) 0.74 -1.75 -133.92 4 11 -2 180 525.558 4 ↓
Hi High (pH 8-9.5) -0.63 -0.8 -18.9 6 11 0 171 527.574 4 ↓
Hi High (pH 8-9.5) -0.63 0.2 -68.1 5 11 -1 174 526.566 4 ↓
Hi High (pH 8-9.5) 0.10 0.27 -119.74 4 11 -2 177 525.558 4 ↓
Hi High (pH 8-9.5) 0.10 -0.73 -63.67 5 11 -1 174 526.566 4 ↓
Hi High (pH 8-9.5) 0.55 0.44 -150.78 4 11 -2 177 525.558 4 ↓
Mid Mid (pH 6-8) 0.55 3.07 -121.67 5 11 -1 178 526.566 4 ↓
Mid Mid (pH 6-8) -0.63 1.7 -69.55 6 11 0 175 527.574 4 ↓
Mid Mid (pH 6-8) -0.63 0.33 -70.08 5 11 -1 174 526.566 4 ↓
Mid Mid (pH 6-8) 0.55 2.66 -98.91 5 11 -1 178 526.566 4 ↓
Mid Mid (pH 6-8) -0.18 1.61 -70.12 6 11 0 175 527.574 4 ↓
Mid Mid (pH 6-8) 0.10 3.87 -60.38 7 11 1 176 528.582 4 ↓
Mid Mid (pH 6-8) 0.55 5.19 -81.75 6 11 0 179 527.574 4 ↓
Lo Low (pH 4.5-6) 0.74 2.58 -83.74 6 11 0 182 527.574 4 ↓
Lo Low (pH 4.5-6) 0.74 2.14 -87.44 6 11 0 182 527.574 4 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.81e+00 g/l DrugBank-approved
therap antibacterial MicroSource Spectrum
PUBCHEM_PATENT_ID EP0065884A1; EP0088943A2; EP0096700A1; EP0126145A1; EP0126145B1; EP0145240A2; EP0178624A2; EP0190833A2; EP0190833B1; EP0197718A2; EP0197718B1; EP0216453A2; EP0216453B1; EP0251905A2; EP0251905B1; EP0265116A2; EP0265116B1; EP0306212A2; EP0306212B1; EP034255 IBM Patent Data
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sigma Chemical Company; NCC_SUPPLIER_STRUCTURE_ID : R2253 NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sigma Chemical Company; SUPPLIER_STRUCTURE_ID: R2253 NIH Clinical Collection via PubChem

Activity (Go SEA)

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

No pre-computed analogs available. Try a structural similarity search.