Details of the Drug

General Information of Drug (ID: DM1AB4L)

Drug Name
Talotrexin
Synonyms Talvesta; Talotrexin ammonium; PT-523; PT-633; 10-deaza-PT-523
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Phase 1/2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 573.6
Logarithm of the Partition Coefficient (xlogp) -0.6
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 7
Hydrogen Bond Acceptor Count (hbondacc) 13
Chemical Identifiers
Formula
C27H27N9O6
IUPAC Name
2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid
Canonical SMILES
C1=CC=C(C(=C1)C(=O)NCCC[C@@H](C(=O)O)NC(=O)C2=CC=C(C=C2)NCC3=CN=C4C(=N3)C(=NC(=N4)N)N)C(=O)O
InChI
InChI=1S/C27H27N9O6/c28-21-20-22(36-27(29)35-21)32-13-16(33-20)12-31-15-9-7-14(8-10-15)23(37)34-19(26(41)42)6-3-11-30-24(38)17-4-1-2-5-18(17)25(39)40/h1-2,4-5,7-10,13,19,31H,3,6,11-12H2,(H,30,38)(H,34,37)(H,39,40)(H,41,42)(H4,28,29,32,35,36)/t19-/m0/s1
InChIKey
NYQPLPNEESYGNO-IBGZPJMESA-N
Cross-matching ID
PubChem CID
130731
CAS Number
113857-87-7
DrugBank ID
DB06178
TTD ID
D0GL7H
VARIDT ID
DR00882

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Folate receptor alpha (FOLR1) TTVC37M FOLR1_HUMAN Antagonist [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Reduced folate transporter (SLC19A1) OTWB0BTO S19A1_HUMAN Drug Response [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Solid tumour/cancer
ICD Disease Classification 2A00-2F9Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Folate receptor alpha (FOLR1) DTT FOLR1 1.85E-04 -1.41 -1.75
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00112060) A Study to Assess the Safety and Preliminary Efficacy of PT-523 in Patients With Advanced Non-Small Cell Lung Cancer (NSCLC). U.S. National Institutes of Health.
2 Cancer chemotherapy: targeting folic acid synthesis. Cancer Manag Res. 2010; 2: 293-301.
3 The inverse relationship between reduced folate carrier function and pemetrexed activity in a human colon cancer cell line. Mol Cancer Ther. 2006 Feb;5(2):438-49. doi: 10.1158/1535-7163.MCT-05-0243.