BBP-19719 Green

C=Cc1cc(F)c2c(c1)CCN(c1nc(Nc3cc(C)[nH]n3)ncc1F)C2
0.532
Platform Score
2D Structure
BBP-19719
C19H18F2N6 | Exact mass: 368.1561
Key Metrics
-8.0
Vina (kcal/mol)
#94
Docking Rank
1
Hinge Binder
70
TPSA
368
MW
2
HBD
3.7
SlogP
Display Controls
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PLK4 Docking Result
-7.97
kcal/mol (molecular docking)
Docking Rank#94 of 1,249
Consensus Score0.3675
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 Weight368.39 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP3.74
Fsp30.211
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.734
SA Score3.00 (1=easy, 10=hard)
CNS MPO2.70 / 4.0
FormulaC19H18F2N6
Exact Mass368.1561
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC4CCCCC4C3)C2)C1
Source Versionsv14
Best Source Score0.6494
Best Source Rank#630
Hinge Binder Aminopyrazole DAD
InChIKeyRPBAIWNSWJZCTE-UHFFFAOYSA-N
Filter PassYes