BBP-19945 Yellow

Cc1cc(Nc2cc(C3CCC4CC3C4(C)C)n(C)c(=O)c2Cl)n[nH]1
0.497
Platform Score
2D Structure
BBP-19945
C19H25ClN4O | Exact mass: 360.1717
Key Metrics
-7.2
Vina (kcal/mol)
#1327
Docking Rank
1
Hinge Binder
63
TPSA
361
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-7.20
kcal/mol (molecular docking)
Docking Rank#1327 of 1,249
Consensus Score0.2422
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.6 (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 Weight360.89 Da
TPSA62.7 A^2
HBD2
HBA4
SlogP4.35
Fsp30.579
Rotatable Bonds3
Rings5 (2 aromatic)
QED0.855
SA Score4.80 (1=easy, 10=hard)
CNS MPO2.53 / 4.0
FormulaC19H25ClN4O
Exact Mass360.1717
Classification
Scaffold (Murcko)CC1CC(CC2CCCC2)CC(C2CCC3CC2C3)C1
Source Versionsv14
Best Source Score0.6284
Best Source Rank#880
Hinge Binder Aminopyrazole DAD
InChIKeyFVDJDQKHVNQRQX-UHFFFAOYSA-N
Filter PassYes