Details of the Drug

General Information of Drug (ID: DMPH1AG)

Drug Name

TG100801

Synonyms

867331-82-6; TG 100801; TG100801; UNII-1VZO7A0J9S; TG-100801; 1VZO7A0J9S; 4-Chloro-3-(5-methyl-3-((4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)amino)benzo[e][1,2,4]triazin-7-yl)phenyl benzoate; 4-Chloro-3-(5-methyl-3-((4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-amino)benzo[e][1,2,4]triazin-7-yl)phenyl benzoate; C33H30ClN5O3; CHEMBL403989; SCHEMBL12198196; KS-00001CQP; BDBM97971; DTXSID20235791; MolPort-027-835-464; BCP02570; 3641AC; ABP000364; ZINC29136020; AKOS016008711; CS-0785; DB05075; NCGC00378840-01; KB-81090; HY-10186; TG100-801; W-5618

Indication

Disease Entry	ICD 11	Status	REF
Macular degeneration	9B78.3	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

580.1

Logarithm of the Partition Coefficient (xlogp)

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C33H30ClN5O3
IUPAC Name: [4-chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] benzoate
Canonical SMILES: CC1=CC(=CC2=C1N=C(N=N2)NC3=CC=C(C=C3)OCCN4CCCC4)C5=C(C=CC(=C5)OC(=O)C6=CC=CC=C6)Cl
InChI: InChI=1S/C33H30ClN5O3/c1-22-19-24(28-21-27(13-14-29(28)34)42-32(40)23-7-3-2-4-8-23)20-30-31(22)36-33(38-37-30)35-25-9-11-26(12-10-25)41-18-17-39-15-5-6-16-39/h2-4,7-14,19-21H,5-6,15-18H2,1H3,(H,35,36,38)
InChIKey: JMGXJHWTVBGOKG-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 11973736
CAS Number: 867331-82-6
DrugBank ID: DB05075
TTD ID: D0GP9Q

Combinatorial Drugs (CBD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Vascular endothelial growth factor (VEGF)	TT9HKJA	VEGFA_HUMAN ; VEGFB_HUMAN ; VEGFC_HUMAN ; VEGFD_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	ClinicalTrials.gov (NCT00509548) Open-Label, Pilot Study of TG100801 in Patients With Choroidal Neovascularization Due to AMD. U.S. National Institutes of Health.
2	Topical administration of a multi-targeted kinase inhibitor suppresses choroidal neovascularization and retinal edema. J Cell Physiol. 2008 Jul;216(1):29-37.