Details of the Drug

General Information of Drug (ID: DMP2016)

Drug Name

TA1-RTA

Synonyms

CHEMBL8197; 8-methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylate; 89565-68-4; 124583-47-7; (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1H-indole-3-carboxylate; 1H-Indole-3-carboxylic acid, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester; 1H-Indole-3-carboxylic acid, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, endo-; NCGC00015984-03; ACMC-20mr3z; ACMC-20bn7f; Enamine_001310; Biomol-NT_000158; AC1L1KP5; REGID_for_CID_5595; Oprea1_655173; Lopac0_001253; Oprea1_462281; MLS000055682; SCHEMBL463128; AC1Q625H; SCHEMBL8946882

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

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

284.35

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C17H20N2O2
IUPAC Name: (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1H-indole-3-carboxylate
Canonical SMILES: CN1C2CCC1CC(C2)OC(=O)C3=CNC4=CC=CC=C43
InChI: InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3
InChIKey: ZNRGQMMCGHDTEI-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 5595
ChEBI ID: CHEBI:91913
CAS Number: 89565-68-4
TTD ID: D0O5CR

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Erbb2 tyrosine kinase receptor (HER2)	TT6EO5L	ERBB2_HUMAN	Binder	[1]

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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

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Erbb2 tyrosine kinase receptor (HER2)	DTT	ERBB2	5.67E-03	-1.26	-2.05

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Synergistic interaction between anti-p185HER-2 ricin A chain immunotoxins and radionuclide conjugates for inhibiting growth of ovarian and breast cancer cells that overexpress HER-2. Clin Cancer Res.2000 Aug;6(8):3334-41.