Details of the Drug

General Information of Drug (ID: DMW05DS)

Drug Name

TNP-351

Synonyms

N-[4-[3-(2,4-Diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]-L-glutamic acid

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

440.5

Logarithm of the Partition Coefficient (xlogp)

1.5

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C21H24N6O5
IUPAC Name: (2S)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid
Canonical SMILES: C1=CC(=CC=C1CCCC2=CNC3=NC(=NC(=C23)N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI: InChI=1S/C21H24N6O5/c22-17-16-13(10-24-18(16)27-21(23)26-17)3-1-2-11-4-6-12(7-5-11)19(30)25-14(20(31)32)8-9-15(28)29/h4-7,10,14H,1-3,8-9H2,(H,25,30)(H,28,29)(H,31,32)(H5,22,23,24,26,27)/t14-/m0/s1
InChIKey: WLGCEMWNUHSIIS-AWEZNQCLSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dihydrofolate reductase (DHFR)	TTYZVDJ	DYR_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800002566)
2	A Ring-Transformation/Ring-Annulation Strategy for the Synthesis of the DHFR Inhibitor, TNP-351: A Correction. J Org Chem. 1996 Nov 1;61(22):7973-7974.