Details of the Drug

General Information of Drug (ID: DMY57CV)

Drug Name

3-tert-butyl-9H-carbazole

Synonyms

3-(tert-Butyl)-9H-carbazole; 3-tert-butyl-9H-carbazole; 22401-74-7; CHEMBL1170621; SCHEMBL10090582; CTK0J6436; DTXSID30477842; MolPort-044-724-355; KS-000017WT; BDBM50322591; AKOS030561970; 9H-Carbazole, 3-(1,1-dimethylethyl)-

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): 1

Molecular Weight (mw)

223.31

Logarithm of the Partition Coefficient (xlogp)

5.4

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

0

Chemical Identifiers

Formula: C16H17N
IUPAC Name: 3-tert-butyl-9H-carbazole
Canonical SMILES: CC(C)(C)C1=CC2=C(C=C1)NC3=CC=CC=C32
InChI: InChI=1S/C16H17N/c1-16(2,3)11-8-9-15-13(10-11)12-6-4-5-7-14(12)17-15/h4-10,17H,1-3H3
InChIKey: TYXSZNGDCCGIBO-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 12117342
CAS Number: 22401-74-7
TTD ID: D09PLT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Kinesin spindle messenger RNA (KIF11 mRNA)	TTBGTCW	KIF11_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Kinesin spindle protein (KSP) inhibitors with 2,3-fused indole scaffolds. J Med Chem. 2010 Jul 8;53(13):5054-8.