BBP-06196 Yellow

Cc1cc(Nc2ccnc(N(C)c3c(F)cc(N4CN(C)CC4C)cc3F)n2)n[nH]1
0.505
Platform Score
2D Structure
BBP-06196
C20H24F2N8 | Exact mass: 414.2092
Key Metrics
-6.8
Vina (kcal/mol)
#2415
Docking Rank
1
Hinge Binder
76
TPSA
414
MW
2
HBD
3.4
SlogP
Display Controls
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PLK4 Docking Result
-6.84
kcal/mol (molecular docking)
Docking Rank#2415 of 1,249
Consensus Score0.1822
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight414.46 Da
TPSA76.2 A^2
HBD2
HBA7
SlogP3.40
Fsp30.350
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.663
SA Score3.75 (1=easy, 10=hard)
CNS MPO2.46 / 4.0
FormulaC20H24F2N8
Exact Mass414.2092
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(CC3CCC(C4CCCC4)CC3)C2)C1
Source Versionsv20
Best Source Score0.8352
Best Source Rank#179
Hinge Binder Aminopyrazole DAD
InChIKeyCCOVCEKDQYNEEI-UHFFFAOYSA-N
Filter PassYes