BBP-21163 Yellow

Cc1cc(Nc2cc(C3CCN(c4cc(F)ccc4F)CC3)ncn2)n[nH]1
0.531
Platform Score
2D Structure
BBP-21163
C19H20F2N6 | Exact mass: 370.1718
Key Metrics
-7.1
Vina (kcal/mol)
#1747
Docking Rank
1
Hinge Binder
70
TPSA
370
MW
2
HBD
3.9
SlogP
Display Controls
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PLK4 Docking Result
-7.07
kcal/mol (molecular docking)
Docking Rank#1747 of 1,249
Consensus Score0.2208
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", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight370.41 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP3.91
Fsp30.316
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.729
SA Score2.67 (1=easy, 10=hard)
CNS MPO2.60 / 4.0
FormulaC19H20F2N6
Exact Mass370.1718
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv16
Best Source Score0.7061
Best Source Rank#323
Hinge Binder Aminopyrazole DAD
InChIKeyRGXSQGUNXPXIOK-UHFFFAOYSA-N
Filter PassYes