Details of the Drug

General Information of Drug (ID: DMVXLQ7)

Drug Name
TLN-4601
Synonyms
Diazepinomicin; TLN-4601; BU-4664L; 733035-26-2; UNII-YPH994Y0RF; ECO-4601; YPH994Y0RF; 11H-Dibenzo(b,E)(1,4)diazepin-11-one, 5,10-dihydro-4,6,8-trihydroxy-10-((2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl)-; TLN 4601; ECO 4601; CHEMBL550961; DTXSID40223539; SALVHVNECODMJP-GNUCVDFRSA-N; ZINC3938687; ECO-04601; DB12420; KB-81170
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 462.6
Logarithm of the Partition Coefficient (xlogp) 6.7
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C28H34N2O4
IUPAC Name
1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one
Canonical SMILES
CC(=CCC/C(=C/CC/C(=C/CN1C2=C(C(=CC(=C2)O)O)NC3=C(C1=O)C=CC=C3O)/C)/C)C
InChI
InChI=1S/C28H34N2O4/c1-18(2)8-5-9-19(3)10-6-11-20(4)14-15-30-23-16-21(31)17-25(33)27(23)29-26-22(28(30)34)12-7-13-24(26)32/h7-8,10,12-14,16-17,29,31-33H,5-6,9,11,15H2,1-4H3/b19-10+,20-14+
InChIKey
SALVHVNECODMJP-GNUCVDFRSA-N
Cross-matching ID
PubChem CID
9868980
ChEBI ID
CHEBI:156321
CAS Number
733035-26-2
UNII
YPH994Y0RF
DrugBank ID
DB12420
TTD ID
D04LTF

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Translocator protein (TSPO) TTPTXIN TSPO_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00730262) Efficacy Study of TLN-4601 in Patients With Recurring Glioblastoma Multiforme. U.S. National Institutes of Health.
2 TLN-4601 peripheral benzodiazepine receptor (PBR/TSPO) binding properties do not mediate apoptosis but confer tumor-specific accumulation.Biochem Pharmacol.2010 Nov 15;80(10):1572-9.