milciclib   Click here for help

GtoPdb Ligand ID: 7938

Synonyms: PHA 848125 | PHA-848125 | PHA848125
PDB Ligand
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].
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2D Structure
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Physico-chemical Properties
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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
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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)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
9443 milciclib
Synonyms Click here for help
PHA 848125 | PHA-848125 | PHA848125
Database Links Click here for help
CAS Registry No. 802539-81-7
ChEMBL Ligand CHEMBL564829
GtoPdb PubChem SID 249565621
PubChem CID 16718576
RCSB PDB Ligand P48
Search Google for chemical match using the InChIKey RXZMYLDMFYNEIM-UHFFFAOYSA-N
Search Google for chemicals with the same backbone RXZMYLDMFYNEIM
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SynPHARM 80839 (in complex with cyclin dependent kinase 2)
UniChem Compound Search for chemical match using the InChIKey RXZMYLDMFYNEIM-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey RXZMYLDMFYNEIM-UHFFFAOYSA-N