Details of the Drug

General Information of Drug (ID: DMMESBW)

Drug Name

PMID20005102C1

Synonyms

GTPL8181; BDBM50305878; B99

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): 0

Molecular Weight (mw)

463.5

Logarithm of the Partition Coefficient (xlogp)

4.4

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C28H25N5O2
IUPAC Name: (2S)-1-[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)pyridin-3-yl]oxy-3-(1H-indol-3-yl)propan-2-amine
Canonical SMILES: CC1=C2C=C(C=CC2=NN1)C3=C(N=CC(=C3)OC[C@H](CC4=CNC5=CC=CC=C54)N)C6=COC=C6
InChI: InChI=1S/C28H25N5O2/c1-17-24-11-18(6-7-27(24)33-32-17)25-12-22(14-31-28(25)19-8-9-34-15-19)35-16-21(29)10-20-13-30-26-5-3-2-4-23(20)26/h2-9,11-15,21,30H,10,16,29H2,1H3,(H,32,33)/t21-/m0/s1
InChIKey: XONRTPBYDAFIRW-NRFANRHFSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Fungal Protein kinase A (Fung ypkA)	TTYVI76	Q56921_YEREN	Inhibitor	[1]
PAK-1 protein kinase (PAK1)	TTFN95D	PAK1_HUMAN	Inhibitor	[1]
Phosphoinositide dependent protein kinase-1 (PDPK1)	TT9QBI6	PDPK1_HUMAN	Inhibitor	[1]
RAC-alpha serine/threonine-protein kinase (AKT1)	TTWTSCV	AKT1_HUMAN	Inhibitor	[1]
RAC-beta serine/threonine-protein kinase (AKT2)	TTH24WI	AKT2_HUMAN	Inhibitor	[1]
RAC-gamma serine/threonine-protein kinase (AKT3)	TTAZ05C	AKT3_HUMAN	Inhibitor	[1]
Ribosomal protein S6 kinase beta-1 (S6K1)	TTG0U4H	KS6B1_HUMAN	Inhibitor	[1]

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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
RAC-alpha serine/threonine-protein kinase (AKT1)	DTT	AKT1	2.63E-29	0.65	1.45
RAC-gamma serine/threonine-protein kinase (AKT3)	DTT	AKT3	6.79E-01	-0.02	-0.08

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	2,3,5-Trisubstituted pyridines as selective AKT inhibitors. Part II: Improved drug-like properties and kinase selectivity from azaindazoles. Bioorg Med Chem Lett. 2010 Jan 15;20(2):679-83.