BBP-21887 Yellow

Cc1cc(Nc2cc(C3CCOCC3)nc(N(C)c3c(F)cnc(C)c3F)c2)n[nH]1
0.495
Platform Score
2D Structure
BBP-21887
C21H24F2N6O | Exact mass: 414.198
Key Metrics
-7.2
Vina (kcal/mol)
#1172
Docking Rank
1
Hinge Binder
79
TPSA
414
MW
2
HBD
4.5
SlogP
Display Controls
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PLK4 Docking Result
-7.25
kcal/mol (molecular docking)
Docking Rank#1172 of 1,249
Consensus Score0.2497
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 Weight414.46 Da
TPSA79.0 A^2
HBD2
HBA6
SlogP4.50
Fsp30.381
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.640
SA Score3.35 (1=easy, 10=hard)
CNS MPO1.87 / 4.0
FormulaC21H24F2N6O
Exact Mass414.198
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv17
Best Source Score0.7517
Best Source Rank#132
Hinge Binder Aminopyrazole DAD
InChIKeyABVYXXBYBHLAMH-UHFFFAOYSA-N
Filter PassYes