IUPAC name
(2S)-2-({4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]phenyl}formamido)pentanedioic acid
SMILES
NC1=NC2=NC=C(CC(CC#C)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N=C2C(N)=N1
Compound class
Antineoplastic Agents; Immunosuppressive Agents; Antimetabolites; Antineoplastic and Immunomodulating Agents; Folic Acid Analogues;
Therapeutic area
Treatment of relapsed or refractory peripheral T-cell lymphoma.
Common name
Pralatrexate
IUPAC name
(2S)-2-({4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]phenyl}formamido)pentanedioic acid
SMILES
NC1=NC2=NC=C(CC(CC#C)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N=C2C(N)=N1
INCHI
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
FORMULA
C23H23N7O5
Common name
Pralatrexate
IUPAC name
(2S)-2-({4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]phenyl}formamido)pentanedioic acid
Molecular weight
477.473
clogP
1.413
clogS
-4.020
HBond Acceptor
9
HBond Donor
7
Total Polar Surface Area
207.3
Number of Rings
3
Rotatable Bond
11
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00003 | formamide |
|
C(=O)N | 0.1240 |
| FDBF00004 | acetic acid |
|
CC(=O)O | 0.0687 |
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00007 | propane |
|
C(C)C | 0.2412 |
| FDBF00047 | propionic acid |
|
CCC(=O)O | 0.0395 |
| FDBF01038 | but-1-yne |
|
C(C)C#C | 0.0021 |
| FDBF01420 | 4-methylbenzamide |
|
O=C(N)c1ccc(cc1)C | 0.0027 |
| FDBF01467 | 4-ethylbenzamide |
|
c1(ccc(cc1)C(=O)N)CC | 0.0010 |
| FDBF03613 | pent-1-yne |
|
C(#C)CCC | 0.0003 |
| FDBF03614 | 4-isopropylbenzamide |
|
O=C(N)c1ccc(cc1)C(C)C | 0.0003 |
