IUPAC name
(2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquinazolin-6-yl)methyl]amino}thiophen-2-yl)formamido]pentanedioic acid
SMILES
CN(CC1=CC2=C(NC(C)=NC2=O)C=C1)C1=CC=C(S1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound class
Antineoplastic Agents; Antimetabolites; Antineoplastic and Immunomodulating Agents; Folic Acid Analogues;
Therapeutic area
For the treatment of malignant neoplasm of colon and rectum.
Common name
Raltitrexed
IUPAC name
(2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquinazolin-6-yl)methyl]amino}thiophen-2-yl)formamido]pentanedioic acid
SMILES
CN(CC1=CC2=C(NC(C)=NC2=O)C=C1)C1=CC=C(S1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
INCHI
InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1
FORMULA
C21H22N4O6S
Common name
Raltitrexed
IUPAC name
(2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquinazolin-6-yl)methyl]amino}thiophen-2-yl)formamido]pentanedioic acid
Molecular weight
458.488
clogP
3.176
clogS
-4.254
HBond Acceptor
8
HBond Donor
4
Total Polar Surface Area
180.93
Number of Rings
3
Rotatable Bond
9
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00003 | formamide |
|
C(=O)N | 0.1240 |
| FDBF00004 | acetic acid |
|
CC(=O)O | 0.0687 |
| FDBF00047 | propionic acid |
|
CCC(=O)O | 0.0395 |
| FDBF00066 | N-methylmethanamine |
|
N(C)C | 0.0914 |
| FDBF00656 | N-methylthiophen-2-amine |
|
s1c(ccc1)NC | 0.0003 |
| FDBF00658 | N,N-dimethylthiophen-2-amine |
|
s1c(ccc1)N(C)C | 0.0003 |
| FDBF00660 | thiophene |
|
s1cccc1 | 0.0076 |
| FDBF00661 | 2-methyl-1H-quinazolin-4-one |
|
O=c1nc([nH]c2c1cccc2)C | 0.0003 |
