Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR1320)
Drug Name
Pralatrexate
Synonyms
Pralatrexate; Pralatrexate(Folotyn); (2S)-2-((4-((1RS)-1-((2,4-Diaminopteridin-6-yl)methyl)but-3-ynyl)benzoyl)amino)pentanedioic acid; Folotyn; (2S)-2-(4-(1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl)benzamido)pentanedioic acid; 10-Propargyl-10-deazaaminopterin; 146464-95-1; CHEBI:71223; HSDB 7786; N-(4-(1-((2,4-Diamino-6-pteridinyl)methyl)-3-butynyl)benzoyl)-L-glutamic acid; N-[4-[1-[(2,4-Diamino-6-pteridinyl)methyl]-3-butyn-1-yl]benzoyl]-L-glutamic Acid; NCGC00242596-01; PDX
Indication Breast cancer [ICD11: 2C60] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 477.5 Topological Polar Surface Area 207
Heavy Atom Count 35 Rotatable Bond Count 10
Hydrogen Bond Donor Count 5 Hydrogen Bond Acceptor Count 11
Cross-matching ID
PubChem CID
148121
PubChem SID
10249810 ; 14761163 ; 14907808 ; 46225076 ; 47207252 ; 57346701 ; 76049103 ; 99437279 ; 103771482 ; 104418267 ; 124950714 ; 126666101 ; 131408688 ; 134223179 ; 135692165 ; 136367814 ; 137248707 ; 141792755 ; 144206459 ; 144236486 ; 152106310 ; 152258219 ; 152344466 ; 160646081 ; 160647055 ; 164044033 ; 164232763 ; 164764489 ; 175427094 ; 175437712 ; 176484650 ; 178103446 ; 180191813 ; 184527271 ; 186014781 ; 198993109 ; 223392464 ; 223659651 ; 223702389 ; 225255488 ; 226410872 ; 240035409 ; 241036657 ; 243124404 ; 249868098 ; 252069088 ; 252214139 ; 252473148
ChEBI ID
CHEBI:71223
CAS Number
146464-95-1
TTD Drug ID
D02LWU
Formula
C23H23N7O5
Canonical SMILES
C#CCC(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
InChI
1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)/t14?,16-/m0/s1
InChIKey
OGSBUKJUDHAQEA-WMCAAGNKSA-N
The Predicted Metabolic Roadmap of This Drug
The Full List of Predicted Drug Metabolites (PDM) of This Drug
PDM Name PDM ID PubChem ID Reaction PDM Level Biosystem
Pralatrexate M1 PDM007290 N. A. Conjugation - Glucuronidation of primary aromatic amine 1 Human
Pralatrexate M2 PDM007291 N. A. Conjugation - Glucuronidation of primary aromatic amine 1 Human
Pralatrexate M3 PDM007292 N. A. Conjugation - Carnitine conjugation 1 Human
Pralatrexate M4 PDM007293 N. A. Conjugation - Carnitine conjugation 1 Human
Pralatrexate M5 PDM007294 N. A. Oxidation - beta-Oxidation of carboxylic acid 1 Gut microbial environment
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Folylpolyglutamate synthase (FPGS) DME0191 Homo sapiens
FOLC_HUMAN
6.3.2.17
[2]
References
1 Pralatrexate was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 Pralatrexate : evaluation of clinical efficacy and toxicity in T-cell lymphoma. Expert Opin Pharmacother. 2013 Mar;14(4):515-23.

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