Details of the Drug

General Information of Drug (ID: DMDJLX7)

Drug Name

Timcodar dimesilate

Synonyms

Timcodar dimesilate < Prop INNM; VX-853; N1-Benzyl-4-chloro-N2-methyl-N2-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-N1-[3-(4-pyridyl)-1-[2-(4-pyridyl)ethyl]propyl]-L-phenylalaninamide dimethanesulfonate

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Phase 1/2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
3

Molecular Weight

941.5

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

18

Hydrogen Bond Donor Count

2

Hydrogen Bond Acceptor Count

14

Chemical Identifiers

Formula: C45H53ClN4O12S2
IUPAC Name: (2S)-N-benzyl-3-(4-chlorophenyl)-N-(1,5-dipyridin-4-ylpentan-3-yl)-2-[methyl-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]amino]propanamide;methanesulfonic acid
Canonical SMILES: CN([C@@H](CC1=CC=C(C=C1)Cl)C(=O)N(CC2=CC=CC=C2)C(CCC3=CC=NC=C3)CCC4=CC=NC=C4)C(=O)C(=O)C5=CC(=C(C(=C5)OC)OC)OC.CS(=O)(=O)O.CS(=O)(=O)O
InChI: InChI=1S/C43H45ClN4O6.2CH4O3S/c1-47(43(51)40(49)34-27-38(52-2)41(54-4)39(28-34)53-3)37(26-32-10-14-35(44)15-11-32)42(50)48(29-33-8-6-5-7-9-33)36(16-12-30-18-22-45-23-19-30)17-13-31-20-24-46-25-21-31;2*1-5(2,3)4/h5-11,14-15,18-25,27-28,36-37H,12-13,16-17,26,29H2,1-4H3;2*1H3,(H,2,3,4)/t37-;;/m0../s1
InChIKey: LXIAWDJOQUWVQS-SHRURHRBSA-N

Cross-matching ID

PubChem CID: 9811663
CAS Number: 183313-30-6
TTD ID: D0F6TV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
FK506-binding protein (FKBP)	TTFH2RS	NOUNIPROTAC	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Analysis of FK506, timcodar (VX-853) and FKBP51 and FKBP52 chaperones in control of glucocorticoid receptor activity and phosphorylation. Pharmacol Res Perspect. 2014 Dec;2(6):e00076.
2	Analysis of FK506, timcodar (VX-853) and FKBP51 and FKBP52 chaperones in control of glucocorticoid receptor activity and phosphorylation. Pharmacol Res Perspect. 2014 December; 2(6): e00076.