BBP-19847 Green

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCC3CCc4ccccc4C(=O)N3C2)n1
0.691
Platform Score
2D Structure
BBP-19847
C24H27N5O | Exact mass: 401.2216
Key Metrics
-11.8
Vina (kcal/mol)
#2
Docking Rank
1
Hinge Binder
74
TPSA
402
MW
2
HBD
4.5
SlogP
Display Controls
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PLK4 Docking Result
-11.79
kcal/mol (molecular docking)
Docking Rank#2 of 1,249
Consensus Score0.9918
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 Weight401.51 Da
TPSA73.9 A^2
HBD2
HBA4
SlogP4.50
Fsp30.375
Rotatable Bonds3
Rings5 (3 aromatic)
QED0.678
SA Score3.48 (1=easy, 10=hard)
CNS MPO2.03 / 4.0
FormulaC24H27N5O
Exact Mass401.2216
Classification
Scaffold (Murcko)CC1C2CCCCC2CCC2CCC(C3CCCC(CC4CCCC4)C3)CC21
Source Versionsv14
Best Source Score0.6367
Best Source Rank#771
Hinge Binder Aminopyrazole DAD
InChIKeyCRDRCDJBNAODDM-UHFFFAOYSA-N
Filter PassYes