General Information of the Compound
| Compound ID |
CP0887123
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-(4-{[Allyl-(2,4-diamino-quinazolin-6-yl)-amino]-methyl}-benzoylamino)-pentanedioic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C24H26N6O5
|
||||||||||||||||||
| Molecular Weight |
478.509
|
||||||||||||||||||
| Canonical SMILES |
C=CCN(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)c1ccc2nc(N)nc(N)c2c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C24H26N6O5/c1-2-11-30(16-7-8-18-17(12-16)21(25)29-24(26)28-18)13-14-3-5-15(6-4-14)22(33)27-19(23(34)35)9-10-20(31)32/h2-8,12,19H,1,9-11,13H2,(H,27,33)(H,31,32)(H,34,35)(H4,25,26,28,29)
Show/Hide
|
||||||||||||||||||
| InChIKey |
OEPBAOFLMFOFDM-UHFFFAOYSA-N
|
||||||||||||||||||
| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
|
|---|
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01651, Dihydrofolate reductase
Protein ID: PT01883, Thymidylate synthase