Details of the Drug

General Information of Drug (ID: DMLZDK6)

Drug Name

SB251023

Synonyms

SB-251023

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

511.5

Logarithm of the Partition Coefficient (xlogp)

1.5

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C28H34NO6P
IUPAC Name: [4-[[1-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]cyclopentyl]methyl]phenoxy]methyl-phenylphosphinic acid
Canonical SMILES: C1CCC(C1)(CC2=CC=C(C=C2)OCP(=O)(C3=CC=CC=C3)O)NC[C@@H](COC4=CC=C(C=C4)O)O
InChI: InChI=1S/C28H34NO6P/c30-23-10-14-25(15-11-23)34-20-24(31)19-29-28(16-4-5-17-28)18-22-8-12-26(13-9-22)35-21-36(32,33)27-6-2-1-3-7-27/h1-3,6-15,24,29-31H,4-5,16-21H2,(H,32,33)/t24-/m0/s1
InChIKey: MKEFUSOCGOBQMJ-DEOSSOPVSA-N

Cross-matching ID

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)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

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)

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References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 3468).
2	Mouse beta 3a- and beta 3b-adrenoceptors expressed in Chinese hamster ovary cells display identical pharmacology but utilize distinct signalling pathways. Br J Pharmacol. 2002 Apr;135(8):1903-14.