BBP-21519 Yellow

Cc1cc(Nc2cc(C3CC3c3ccc(F)cn3)nc(N(C)C)c2)n[nH]1
0.482
Platform Score
2D Structure
BBP-21519
C19H21FN6 | Exact mass: 352.1812
Key Metrics
-6.2
Vina (kcal/mol)
#3122
Docking Rank
1
Hinge Binder
70
TPSA
352
MW
2
HBD
3.7
SlogP
Display Controls
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PLK4 Docking Result
-6.22
kcal/mol (molecular docking)
Docking Rank#3122 of 1,249
Consensus Score0.0814
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight352.42 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP3.73
Fsp30.316
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.732
SA Score3.79 (1=easy, 10=hard)
CNS MPO2.76 / 4.0
FormulaC19H21FN6
Exact Mass352.1812
Classification
Scaffold (Murcko)C1CCC(C2CC2C2CCCC(CC3CCCC3)C2)CC1
Source Versionsv16
Best Source Score0.6523
Best Source Rank#722
Hinge Binder Aminopyrazole DAD
InChIKeyKJQZFZWMGVWKIG-UHFFFAOYSA-N
Filter PassYes