BBP-21991 Yellow

Cc1cc(Nc2cc(C3CC3)nc(N(C)CCOc3ccc(F)cc3F)n2)n[nH]1
0.539
Platform Score
2D Structure
BBP-21991
C20H22F2N6O | Exact mass: 400.1823
Key Metrics
-7.2
Vina (kcal/mol)
#1408
Docking Rank
1
Hinge Binder
79
TPSA
400
MW
2
HBD
3.9
SlogP
Display Controls
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PLK4 Docking Result
-7.18
kcal/mol (molecular docking)
Docking Rank#1408 of 1,249
Consensus Score0.2388
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 Weight400.43 Da
TPSA79.0 A^2
HBD2
HBA6
SlogP3.92
Fsp30.350
Rotatable Bonds8
Rings4 (3 aromatic)
QED0.597
SA Score2.78 (1=easy, 10=hard)
CNS MPO2.26 / 4.0
FormulaC20H22F2N6O
Exact Mass400.1823
Classification
Scaffold (Murcko)C1CCC(CCCCC2CC(CC3CCCC3)CC(C3CC3)C2)CC1
Source Versionsv17
Best Source Score0.7322
Best Source Rank#294
Hinge Binder Aminopyrazole DAD
InChIKeyWCYSQCAQGUUFBZ-UHFFFAOYSA-N
Filter PassYes