UCSF

ZINC00000401

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2005 17 No

Popular Name: Isoetharine mesylate Isoetharine mesylate

Find On: PubMed — Wikipedia — Google

CAS Numbers: 2576-92-3 , 530-08-5 , 7279-75-6

Other Names:

1,2-Benzenediol, 4-(1-hydroxy-2-((1-methylethyl)amino)-butyl)-, methanesulfonate (salt); 3,4-Dihydroxy-alpha-(1-(isopropylamino)propyl)benzyl alcohol methanesulfonate (salt); BRONKOMETER; C13H21NO3.CH4O3S; EINECS 230-695-8; ISOETHARINE MESYLATE; Isoetarin

1,2-Benzenediol, 4-(1-hydroxy-2-((1-methylethyl)amino)butyl)-

1,2-Benzenediol, 4-(1-hydroxy-2-((1-methylethyl)amino)butyl)-, hydrochloride; 1-(3,4-Dihydroxyphenyl)-2-isopropylamino-1-butanol hydrochloride; Benzyl alcohol, 3,4-dihydroxy-alpha-(1-(isopropylamino)propyl)-, hydrochloride; Bronkometer hydrochloride; Dila

1,2-Benzenediol, 4-[1-hydroxy-2-[(1-methylethyl)amino]butyl]-

2576-92-3; BETA-2 (TN); D02093; Isoetharine hydrochloride (USP)

3,4-Dihydroxy-alpha-(1-(isopropylamino)propyl)benzyl alcohol

4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol

530-08-5

530-08-5; C07053; Isoetharine

7279-75-6; Bronkometer (TN); D04626; Isoetharine mesylate (USP)

7279-75-6; Isoetharine mesylate salt; Prestwick_1003

AC1L1GNK

AC1Q7AC0

AR-1I5329

Beta-2

BPBio1_000812

BRD-A24587114-066-03-5

BROKOSOL

Bronkometer

Bronkosol

BSPBio_000738

C07053

CID3762

D04625

DAP000935

DB00221

Dey-Lute Isoetharine

Dilabron

EINECS 208-472-1

Etyprenaline

Etyprenalinum

INN); Isoetharine (USAN

INN); Isoetharine HCl (FDA

Isoetarin

Isoetarina

Isoetarina [INN-Spanish]

Isoetarina [INN-Spanish];Isoetarinum [INN-Latin]

Isoetarine

Isoetarine (BAN

Isoetarine (INN)

Isoetarinum

Isoetarinum [INN-Latin]

Isoetharine

Isoetharine (USP

Isoetharine (USP)

Isoetharine Hcl

Isoetharine HCl S/F

Isoetharine Hydrochloride (FDA

Isoetharine mesylate salt

Isoetharine [USAN:BAN]

L001043

LS-175412

MFCD00133422

N/A

NCGC00018239-06

NCGC00089806-02

NCGC00089806-03

Neoisuprel

Prestwick0_000749

Prestwick1_000749

Prestwick2_000749

Prestwick3_000749

SPBio_002677

UNII-YV0SN3276Q

USAN); Isoetarine (BAN

USP)

USP); Isoetarine (BAN

USP); Isoetharine HCl (FDA

USP); Isoetharine Mesylate (FDA

Win 3406

WIN-3406

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) 1.48 -0.06 -40.23 5 4 1 77 240.323 5 ↓
Hi High (pH 8-9.5) 1.48 -0.99 -6.35 4 4 0 73 239.315 5 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 3.18e+00 g/l DrugBank-approved
Therapy bronchodilator SMDC Pharmakon
PUBCHEM_PATENT_ID EP0002562A1; EP0007727A1; EP0010392A1; EP0012925A1; EP0032821A1; EP0034004A1; EP0039552A2; EP0050396A1; EP0054398A1; EP0068833A2; EP0068834A2; EP0069075A1; EP0074712A1; EP0081338A1; EP0098041A2; EP0107914A1; EP0109225A1; EP0112142A2; EP0112704A2; EP011270 IBM Patent Data
Target Others Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 0.41 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 10000 0.41 Functional ≤ 10μM

Rings

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