UCSF

ZINC39949130

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 18th, 2010 25 Yes

Popular Name: Methylergonovine Maleate Methylergonovine Maleate

Find On: PubMed — Wikipedia — Google

CAS Numbers: 57432-61-8 , 57432-61-8, 113-42-8 [met , 57432-61-8, 7054-07-1 [replaced], 113-42-8 [methylergonovine]

Other Names:

(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide; (Z)-but-2-enedioic acid

(8beta)-N-[(1S)-1-(hydroxymethyl)propyl]-6-methyl-9,10-didehydroergoline-8-carboxamide

erg-

erg-; -vin-

vin-

113-42-8

29477-86-9

29589-73-9

321

479-03-8

78207-86-0

9,10-Didehydro-N-(1-(hydroxymethyl)propyl)-6-methylergoline-8-carboxamide

9,10-Didehydro-N-(alpha-(hydroxymethyl)propyl)-6-methyl-ergoline-8-beta-carboxamide

AB00514664

AC1L1QJP

BAN); Methylergometrine Maleate (JAN); Methylergonovine Maleate (FDA

BAN); Methylergonovine Maleate (FDA

Basofortina

Biomol-NT_000154

BPBio1_000442

BPBio1_000581

BRD-K34685430-001-01-1

BRD-K34685430-050-04-2

BSPBio_000527

BSPBio_002023

C20H25N3O2

CID8226

D-Lysergic acid-(+)-butanolamide-(2)

D-Lysergic acid-dl-hydroxybutylamide-2

D08207

DAP000978

DB00353

DivK1c_000357

EINECS 204-027-0

Ergoline-8-beta-carboxamide, 9,10-didehydro-N-((S)-1-(hydroxymethyl)propyl)-6-methyl-

Ergoline-8-carboxamide, 9,10-didehydro-N-(1-(hydroxymethyl)propyl)-6-methyl-, (8beta(S))-

Ergometrine, methyl-

Ergotyl

Ergotyl (TN)

HSDB 3364

IDI1_000357

INN); Methylergonovine Maleate (FDA

KBio1_000357

KBio2_000743

KBio2_003311

KBio2_005879

KBio3_001523

KBioSS_000743

LS-64363

Lysergamide, N-((S)-1-(hydroxymethyl)propyl)-

Lysergic acid butanolamide

ME 277

Metenarin

Methergen

Methergin

Methergine

Methylergobasin

Methylergobasine

Methylergobrevin

Methylergometrin

Methylergometrine

Methylergometrine (BAN

Methylergometrine (INN

Methylergometrine (INN)

Methylergometrine maleate

Methylergometrine [INN:BAN]

Methylergometrinum

Methylergometrinum [INN-Latin]

Methylergonovin

methylergonovine

Metilergometrina

Metilergometrina [DCIT]

Metilergometrinio

Metilergometrinio [INN-Spanish]

MFCD00078588

N-(alpha-(Hydroxymethyl)propyl)-D-lysergamide

NCGC00017258-05

NCGC00024646-02

NCGC00024646-03

NINDS_000357

Partergin

Prestwick3_000374

Ryegonovin

Spametrin-M

SPBio_000546

Spectrum2_000613

Spectrum3_000502

Spectrum5_001879

Spectrum_000263

UNII-W53L6FE61V

USP)

USP); Methylergometrine Maleate (JAN)

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) 1.56 5.29 -41.27 3 5 1 66 340.447 4 ↓
Mid Mid (pH 6-8) 1.56 3.07 -10.83 2 5 0 65 339.439 4 ↓
Lo Low (pH 4.5-6) 1.56 5.4 -93.43 4 5 2 68 341.455 4 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 5.735 Bitter DB
PUBCHEM_PATENT_ID EP0005646A1; EP0016274A1; EP0026671A1; EP0077529A2; EP0128479A2; EP0185491A1; EP0389068A2; EP0411494A2; EP0411494A3; EP0411495A2; EP0411495A3; EP0524987A1; EP0574579A1; EP0624100A1; EP0624100B1; EP0705085B1; EP0705298A1; EP0816364A1; EP0858776A3; EP093241 IBM Patent Data
Therapy oxytocic SMDC Iconix

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.50 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2B_HUMAN P41595 Serotonin 2b (5-HT2b) Receptor, Human 0.8 0.51 Binding ≤ 1μM
5HT2B_HUMAN P41595 Serotonin 2b (5-HT2b) Receptor, Human 0.8 0.51 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.28 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Serotonin receptors

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