milciclib   

GtoPdb Ligand ID: 7938

Synonyms: PHA 848125 | PHA-848125 | PHA848125
Compound class: Synthetic organic
Comment: Milciclib is an orally bioavailable inhibitor of cyclin-dependent kinases (CDKs) and neurotrophic tyrosine kinase, receptor, type 1 (aka TRKA) [1]. It is compound 28 in Brasca et al (2009) [1]. Milciclib exhibits a notable level of promiscuity across the CDKs [2].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 91.21
Molecular weight 460.27
XLogP 2.48
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CNC(=O)c1nn(c2c1C(C)(C)Cc1c2nc(nc1)Nc1ccc(cc1)N1CCN(CC1)C)C
Isomeric SMILES CNC(=O)c1nn(c2c1C(C)(C)Cc1c2nc(nc1)Nc1ccc(cc1)N1CCN(CC1)C)C
InChI 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)
InChI Key RXZMYLDMFYNEIM-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N,1,4,4-tetramethyl-8-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-5H-pyrazolo[4,5-h]quinazoline-3-carboxamide
International Nonproprietary Names
INN number INN
9443 milciclib
Synonyms
PHA 848125 | PHA-848125 | PHA848125
Database Links
CAS Registry No. 802539-81-7
ChEMBL Ligand CHEMBL564829
GtoPdb PubChem SID 249565621
PubChem CID 16718576
RCSB PDB Ligand P48
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SynPHARM 80839 (in complex with cyclin dependent kinase 2)