Details of the Drug

General Information of Drug (ID: DMVHQB8)

Drug Name

3-DIPHENOL-6-NITRO-3H-BENZO[DE]ISOCHROMEN-1-ONE

Synonyms

CHEMBL303950; MR2; 3,3-Bis-(4-hydroxy-phenyl)-6-nitro-3H-benzo[de]isochromen-1-one; 1tsm; AC1L9MC8; bis(4-hydroxyphenyl)-nitro-[ ]one; BDBM50077849; DB08204; 3,3-bis(4-hydroxyphenyl)-6-nitro-1H,3H-benzo[de]isochromen-1-one; 3,3-Bis(4-hydroxyphenyl)-6-nitro-1H,3H-naphtho[1,8-cd]pyran-1-one

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)

413.4

Logarithm of the Partition Coefficient (xlogp)

4.9

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C24H15NO6
IUPAC Name: 4,4-bis(4-hydroxyphenyl)-8-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one
Canonical SMILES: C1=CC2=C(C=CC3=C2C(=C1)C(=O)OC3(C4=CC=C(C=C4)O)C5=CC=C(C=C5)O)[N+](=O)[O-]
InChI: InChI=1S/C24H15NO6/c26-16-8-4-14(5-9-16)24(15-6-10-17(27)11-7-15)20-12-13-21(25(29)30)18-2-1-3-19(22(18)20)23(28)31-24/h1-13,26-27H
InChIKey: FLWABCQDXUKNQY-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 448781
DrugBank ID: DB08204
TTD ID: D0UL7N

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Candida Thymidylate synthase (Candi TMP1)	TTU6BFZ	TYSY_CANAL	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.