P48

N,1,4,4-TETRAMETHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE

Created:	2009-05-13
Last modified:	2011-06-04

Find Related PDB Entry
3 entries where P48 is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	66
Chiral Atom Count	0
Bond Count	70
Aromatic Bond Count	18

2D diagram of P48

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	N,1,4,4-TETRAMETHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE
Systematic Name (OpenEye OEToolkits)	N,1,4,4-tetramethyl-8-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-5H-pyrazolo[4,5-h]quinazoline-3-carboxamide
Formula	C₂₅ H₃₂ N₈ O
Molecular Weight	460.575
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC)c3nn(c2c1nc(ncc1CC(c23)(C)C)Nc4ccc(cc4)N5CCN(C)CC5)C
SMILES	CACTVS	3.352	CNC(=O)c1nn(C)c2c3nc(Nc4ccc(cc4)N5CCN(C)CC5)ncc3CC(C)(C)c12
SMILES	OpenEye OEToolkits	1.6.1	CC1(Cc2cnc(nc2-c3c1c(nn3C)C(=O)NC)Nc4ccc(cc4)N5CCN(CC5)C)C
Canonical SMILES	CACTVS	3.352	CNC(=O)c1nn(C)c2c3nc(Nc4ccc(cc4)N5CCN(C)CC5)ncc3CC(C)(C)c12
Canonical SMILES	OpenEye OEToolkits	1.6.1	CC1(Cc2cnc(nc2-c3c1c(nn3C)C(=O)NC)Nc4ccc(cc4)N5CCN(CC5)C)C
InChI	InChI	1.03	InChI=1S/C25H32N8O/c1-25(2)14-16-15-27-24(29-20(16)22-19(25)21(23(34)26-3)30-32(22)5)28-17-6-8-18(9-7-17)33-12-10-31(4)11-13-33/h6-9,15H,10-14H2,1-5H3,(H,26,34)(H,27,28,29)
InChIKey	InChI	1.03	RXZMYLDMFYNEIM-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB16232
Name	Milciclib Maleate
Groups	investigational
Description	Milciclib Maleate is under investigation in clinical trial NCT01301391 (Study of Oral PHA-848125AC in Patients With Malignant Thymoma Previously Treated With Multiple Lines of Chemotherapy).
Synonyms	Milciclib Maleate Milciclib
Categories	Heterocyclic Compounds, Fused-Ring
CAS number	802539-81-7

Related Resource References

Resource Name	Reference
Pharos	CHEMBL564829
PubChem	16718576
ChEMBL	CHEMBL564829

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.