PLEVITREXED

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: L9P2881C3H

Structure
InChI Key IEJSCSAMMLUINT-NRFANRHFSA-N
Smile C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCc2nnn[nH]2)C(=O)O)c(F)c1
InChI
InChI=1S/C26H25FN8O4/c1-4-9-35(13-16-11-19-22(10-14(16)2)28-15(3)29-25(19)37)17-5-6-18(20(27)12-17)24(36)30-21(26(38)39)7-8-23-31-33-34-32-23/h1,5-6,10-12,21H,7-9,13H2,2-3H3,(H,30,36)(H,38,39)(H,28,29,37)(H,31,32,33,34)/t21-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H25FN8O4
Molecular Weight 532.54
AlogP 2.06
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 170.11
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 39.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- 1 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Peritoneal Neoplasms 2 D010534 ClinicalTrials
Fallopian Tube Neoplasms 2 D005185 ClinicalTrials
Ovarian Neoplasms 2 D010051 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 153537-73-6
ChEMBL CHEMBL126648
DrugBank DB06163
EPA CompTox DTXSID10165351
FDA SRS L9P2881C3H
Guide to Pharmacology 8278
PubChem 135430970
SureChEMBL SCHEMBL177609
ZINC ZINC000001654736
CONTENTS