BBP-19477 Yellow

CCc1nc(Nc2cc(C)[nH]n2)cc(C2CC2c2cc(F)cc(F)c2)n1
0.501
Platform Score
2D Structure
BBP-19477
C19H19F2N5 | Exact mass: 355.1609
Key Metrics
-6.7
Vina (kcal/mol)
#2639
Docking Rank
1
Hinge Binder
66
TPSA
355
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-6.74
kcal/mol (molecular docking)
Docking Rank#2639 of 1,249
Consensus Score0.1670
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.7 (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 Weight355.39 Da
TPSA66.5 A^2
HBD2
HBA4
SlogP4.36
Fsp30.316
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.713
SA Score3.60 (1=easy, 10=hard)
CNS MPO2.49 / 4.0
FormulaC19H19F2N5
Exact Mass355.1609
Classification
Scaffold (Murcko)C1CCC(C2CC2C2CCCC(CC3CCCC3)C2)CC1
Source Versionsv14
Best Source Score0.6763
Best Source Rank#357
Hinge Binder Aminopyrazole DAD
InChIKeyYBGOUTRGQUSATM-UHFFFAOYSA-N
Filter PassYes