UCSF

ZINC00057480

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 28th, 2005 21 Yes

Popular Name: Ritodrine Hydrochloride Ritodrine Hydrochloride

Find On: PubMed — Wikipedia — Google

CAS Numbers: 23239-51-2 , 23239-51-2, 26652-09-5 [r , 23239-51-2, 26652-09-5 [ritodrine] , 26652-09-5

Other Names:

2-(4-Hydroxyphenethylamino)-1-(4-hydroxyphenyl)propanol

2-(4-Hydroxyphenethylamino)-1-(4-hydroxyphenyl)propanol; 4-Hydroxy-alpha-(1-((2-(4-hydroxyphenyl)ethyl)amino)ethyl)benzenemethanol (R*,S*)-; BRN 2388728; Benzenemethanol, 4-hydroxy-alpha-(1-((2-(4-hydroxyphenyl)ethyl)amino)ethyl)-, (R*,S*)-; Benzyl alcoho

23239-51-2; Prestwick_763; Ritodrine hydrochloride

26652-09-5

26652-09-5; C07239; Ritodrine

26652-09-5; D02359; Ritodrine (USAN/INN)

4-Hydroxy-alpha-(1-((2-(4-hydroxyphenyl)ethyl)amino)ethyl)benzenemethanol (R*,S*)-

4-[2-[[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol

4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol

4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol

4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol

4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol

AC1L1M7Q

AC1L1PV2

AC1LEMBT

AC1LEMBW

AC1LEMBZ

AC1Q59PF

AC1Q76UV

Benzenemethanol, 4-hydroxy-.alpha.-[1-[[2-(4-hydroxyphenyl)ethyl]amino]ethyl]-, (R*,S*)-

Benzenemethanol, 4-hydroxy-alpha-(1-((2-(4-hydroxyphenyl)ethyl)amino)ethyl)-, (R*,S*)-

Benzyl alcohol, p-hydroxy-alpha-(1-((p-hydroxyphenethyl)amino)ethyl)-, erythro-

BPBio1_000459

BRD-A59174698-003-02-9

BRD-K51465424-003-03-6

BRN 2388728

BSPBio_000417

BSPBio_002955

C07239

CAS-23239-51-2

CHEMBL785

CHEMBL83063

CID31729

CID33572

CID688568

CID688569

CID688570

D02359

DAP000937

DB00867

DU-21220

EINECS 247-879-9

erythro-p-Hydroxy-alpha-(1-((p-hydroxyphenethyl)amino)ethyl)benzyl alcohol

FDA

INN

JAN

KBio2_001898

KBio2_004466

KBio2_007034

KBio3_002455

KBioGR_000796

KBioSS_001898

L000737

LS-187116

LS-30764

LS-43013

NCGC00015887-01

NCGC00015887-02

NCGC00016773-01

NCGC00162324-01

NCGC00162324-02

NCGC00179566-01

p-Hydroxy-alpha-(1-((p-hydroxyphenethyl)amino)ethyl)benzyl alcohol

Prepar

Prestwick0_000349

Prestwick1_000349

Prestwick2_000349

Prestwick3_000349

Ritodrina

Ritodrina [INN-Spanish]

Ritodrina [INN-Spanish];Ritodrinium [INN-Latin]

Ritodrine

Ritodrine (BAN

Ritodrine (USAN/INN)

Ritodrine Hcl

Ritodrine [USAN:BAN:INN]

Ritodrinehydrochloride

Ritodrinium

Ritodrinium [INN-Latin]

SPBio_001526

SPBio_002338

Spectrum2_001423

Spectrum3_001458

Spectrum4_000438

Spectrum5_001225

Spectrum_001418

UNII-I0Q6O6740J

USAN

USAN)

USAN); Ritodrine HCl (FDA

USAN); Ritodrine Hydrochloride (JAN

USP

USP)

Utopar

Yutopar

Yutopar S.R

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) 2.09 1.52 -50.2 5 4 1 77 288.367 6 ↓
Hi High (pH 8-9.5) 2.09 0.29 -7.49 4 4 0 73 287.359 6 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.79e-01 g/l DrugBank-approved
PUBCHEM_PATENT_ID EP0167451A2; EP0214009A2; EP0226511A1; EP0248150A1; EP0248150B1; EP0248548A2; EP0248548B1; EP0251459A2; EP0251459B1; EP0320550A1; EP0351897A2; EP0386960A2; EP0420120A2; EP0420120B1; EP0481600A2; EP0481600A3; EP0481671A1; EP0486280A2; EP0486280A3; EP049271 IBM Patent Data
Therapy muscle relaxant (smooth) SMDC MicroSource

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 24 0.51 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADRB2_RAT P10608 Beta-2 Adrenergic Receptor, Rat 23.9883292 0.51 Functional ≤ 10μM

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

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