BBP-21952 Yellow

Cc1cc(Nc2cc(C3CCOC3)nc(N(C)c3ccc(F)cc3F)n2)n[nH]1
0.509
Platform Score
2D Structure
BBP-21952
C19H20F2N6O | Exact mass: 386.1667
Key Metrics
-7.0
Vina (kcal/mol)
#2005
Docking Rank
1
Hinge Binder
79
TPSA
386
MW
2
HBD
3.8
SlogP
Display Controls
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PLK4 Docking Result
-6.98
kcal/mol (molecular docking)
Docking Rank#2005 of 1,249
Consensus Score0.2058
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 Weight386.41 Da
TPSA79.0 A^2
HBD2
HBA6
SlogP3.80
Fsp30.316
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.694
SA Score3.44 (1=easy, 10=hard)
CNS MPO2.42 / 4.0
FormulaC19H20F2N6O
Exact Mass386.1667
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CCCC3)C2)CC1
Source Versionsv17,v18
Best Source Score0.7379
Best Source Rank#237
Hinge Binder Aminopyrazole DAD
InChIKeySYJZOTKTSSZXKU-UHFFFAOYSA-N
Filter PassYes