BBP-19265 Green

Cc1cc(Nc2cc(C3CCCCN(C)C3)nc(Cc3c(F)cccc3F)n2)n[nH]1
0.623
Platform Score
2D Structure
BBP-19265
C22H26F2N6 | Exact mass: 412.2187
Key Metrics
-10.3
Vina (kcal/mol)
#28
Docking Rank
1
Hinge Binder
70
TPSA
412
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-10.29
kcal/mol (molecular docking)
Docking Rank#28 of 1,249
Consensus Score0.7475
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", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight412.49 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.32
Fsp30.409
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.653
SA Score3.27 (1=easy, 10=hard)
CNS MPO2.09 / 4.0
FormulaC22H26F2N6
Exact Mass412.2187
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CCCCCC3)C2)CC1
Source Versionsv14
Best Source Score0.7005
Best Source Rank#131
Hinge Binder Aminopyrazole DAD
InChIKeyVSELXAVJSTTZIK-UHFFFAOYSA-N
Filter PassYes