Details of the Drug

General Information of Drug (ID: DMGX0E1)

Drug Name

BRL 26830A

Synonyms

Brl 26830; BRL 26830A; Methyl 4-(2-((2-hydroxy-2-phenethyl)amino)propyl)benzoate-2-butanedioate; Brl-26830A; Benzoic acid, 4-(2-((2-hydroxy-2-phenylethyl)amino)propyl)-, methyl ester, (R*,R*)-(+-)-, (E)-2-butenedioate (2:1) (salt); 87857-42-9; AC1O5PHH; LS-186797; methyl 4-[(2S)-2-[[(2S)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate; (E)-4-oxopent-2-enoic acid

Indication

Disease Entry	ICD 11	Status	REF
Obesity	5B81	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

427.5

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

10

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

7

Chemical Identifiers

Formula: C24H29NO6
IUPAC Name: methyl 4-[(2S)-2-[[(2S)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate;(E)-4-oxopent-2-enoic acid
Canonical SMILES: C[C@@H](CC1=CC=C(C=C1)C(=O)OC)NC[C@H](C2=CC=CC=C2)O.CC(=O)/C=C/C(=O)O
InChI: InChI=1S/C19H23NO3.C5H6O3/c1-14(20-13-18(21)16-6-4-3-5-7-16)12-15-8-10-17(11-9-15)19(22)23-2;1-4(6)2-3-5(7)8/h3-11,14,18,20-21H,12-13H2,1-2H3;2-3H,1H3,(H,7,8)/b;3-2+/t14-,18+;/m0./s1
InChIKey: OIZISCUUSLPUEN-LMORPYAASA-N

Cross-matching ID

PubChem CID: 6438331
CAS Number: 87857-42-9
TTD ID: D04DZE

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adrenergic receptor beta-3 (ADRB3)	TTMXGCW	ADRB3_HUMAN	Agonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Obesity

ICD Disease Classification

5B81

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Adrenergic receptor beta-3 (ADRB3)	DTT	ADRB3	7.81E-01	0.02	0.16

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800000393)
2	Anti-obesity and anti-diabetic actions of a beta 3-adrenoceptor agonist, BRL 26830A, in yellow KK mice. Endocrinol Jpn. 1991 Aug;38(4):397-403.