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
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.