Details of the Drug

General Information of Drug (ID: DMJPCHK)

Drug Name

LY309887

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

449.5

Logarithm of the Partition Coefficient (xlogp)

0.3

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C19H23N5O6S
IUPAC Name: (2S)-2-[[5-[2-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid
Canonical SMILES: C1[C@H](CNC2=C1C(=O)NC(=N2)N)CCC3=CC=C(S3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI: InChI=1S/C19H23N5O6S/c20-19-23-15-11(16(27)24-19)7-9(8-21-15)1-2-10-3-5-13(31-10)17(28)22-12(18(29)30)4-6-14(25)26/h3,5,9,12H,1-2,4,6-8H2,(H,22,28)(H,25,26)(H,29,30)(H4,20,21,23,24,27)/t9-,12+/m1/s1
InChIKey: GQCXGHHHNACOGE-SKDRFNHKSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glycinamide ribonucleotide formyltransferase (GART)	TTEXB9Z	PUR2_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Phase I and pharmacokinetic study of LY309887: a specific inhibitor of purine biosynthesis. Cancer Chemother Pharmacol. 2001 Jun;47(6):525-31.
2	New antimetabolites in cancer chemotherapy and their clinical impact. Br J Cancer. 1998;78 Suppl 3:1-7.