Details of the Drug

General Information of Drug (ID: DMWOHAE)

Drug Name

PMID24099220C5i

Synonyms

GNF-PF-3777; tryptanthrin 5i; 8-Nitrotryptanthrin; AC1L9YX7; Oprea1_383200; Oprea1_416302; GTPL8223; GTPL10126; CTK5I3547; ZINC334588; BCP26220; BDBM50442991; AKOS032945018; CS-6001; HY-100687; 77603-42-0

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)

293.23

Logarithm of the Partition Coefficient (xlogp)

1.9

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C15H7N3O4
IUPAC Name: 8-nitroindolo[2,1-b]quinazoline-6,12-dione
Canonical SMILES: C1=CC=C2C(=C1)C(=O)N3C4=C(C=C(C=C4)[N+](=O)[O-])C(=O)C3=N2
InChI: InChI=1S/C15H7N3O4/c19-13-10-7-8(18(21)22)5-6-12(10)17-14(13)16-11-4-2-1-3-9(11)15(17)20/h1-7H
InChIKey: UFMQJYHLIUACCG-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 478573
TTD ID: D0Z3NE

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Indoleamine 2,3-dioxygenase 1 (IDO1)	TTZJYKH	I23O1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Discovery of tryptanthrin derivatives as potent inhibitors of indoleamine 2,3-dioxygenase with therapeutic activity in Lewis lung cancer (LLC) tumor-bearing mice. J Med Chem. 2013 Nov 14;56(21):8321-31.