BBP-19440 Yellow

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CN(c3ncc(C4CC4)cn3)C3CC23)n1
0.495
Platform Score
2D Structure
BBP-19440
C22H25N7 | Exact mass: 387.2171
Key Metrics
-6.9
Vina (kcal/mol)
#2259
Docking Rank
1
Hinge Binder
83
TPSA
387
MW
2
HBD
3.8
SlogP
Display Controls
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PLK4 Docking Result
-6.90
kcal/mol (molecular docking)
Docking Rank#2259 of 1,249
Consensus Score0.1922
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight387.49 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP3.83
Fsp30.455
Rotatable Bonds5
Rings6 (3 aromatic)
QED0.692
SA Score4.15 (1=easy, 10=hard)
CNS MPO2.36 / 4.0
FormulaC22H25N7
Exact Mass387.2171
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CC(C4CCC(C5CC5)CC4)C4CC34)C2)C1
Source Versionsv14
Best Source Score0.6796
Best Source Rank#318
Hinge Binder Aminopyrazole DAD
InChIKeyDDFPDIRTAZMNLL-UHFFFAOYSA-N
Filter PassYes
Filter Notesrings=6,max_ring=6