Details of the Drug

General Information of Drug (ID: DMIYVJX)

Drug Name

4-CHLORO-3',3''-DIBROMOPHENOL-1,8-NAPHTHALEIN

Synonyms

3,3-BIS(3-BROMO-4-HYDROXYPHENYL)-7-CHLORO-1H,3H-BENZO[DE]ISOCHROMEN-1-ONE; 4-CHLORO-3',3''-DIBROMOPHENOL-1,8-NAPHTHALEIN; BDBM18753; DB04696; 4-CHLORO-3',3"-DIBROMOPHENOL-1,8-NAPHTHALEIN; 4,4-bis(3-bromo-4-hydroxyphenyl)-10-chloro-3-oxatricyclo[7.3.1.0;{5,13}]trideca-1(12),5(13),6,8,10-pentaen-2-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): 2

Molecular Weight (mw)

560.6

Logarithm of the Partition Coefficient (xlogp)

7.1

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C24H13Br2ClO4
IUPAC Name: 4,4-bis(3-bromo-4-hydroxyphenyl)-10-chloro-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-2-one
Canonical SMILES: C1=CC2=C(C=CC3=C2C(=C1)C(OC3=O)(C4=CC(=C(C=C4)O)Br)C5=CC(=C(C=C5)O)Br)Cl
InChI: InChI=1S/C24H13Br2ClO4/c25-17-10-12(4-8-20(17)28)24(13-5-9-21(29)18(26)11-13)16-3-1-2-14-19(27)7-6-15(22(14)16)23(30)31-24/h1-11,28-29H
InChIKey: GFGZCXHXQCQRFP-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 5288329
DrugBank ID: DB04696
TTD ID: D02MUO

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	DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41.