BBP-20991 Green

Cc1cc(Nc2cc(C3CC3)nc(N(C)Cc3ccc(C)c(F)c3)n2)n[nH]1
0.522
Platform Score
2D Structure
BBP-20991
C20H23FN6 | Exact mass: 366.1968
Key Metrics
-7.5
Vina (kcal/mol)
#500
Docking Rank
1
Hinge Binder
70
TPSA
366
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-7.53
kcal/mol (molecular docking)
Docking Rank#500 of 1,249
Consensus Score0.2953
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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight366.44 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.21
Fsp30.350
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.684
SA Score2.73 (1=easy, 10=hard)
CNS MPO2.48 / 4.0
FormulaC20H23FN6
Exact Mass366.1968
Classification
Scaffold (Murcko)C1CCC(CCC2CC(CC3CCCC3)CC(C3CC3)C2)CC1
Source Versionsv16,v17
Best Source Score0.7342
Best Source Rank#120
Hinge Binder Aminopyrazole DAD
InChIKeyNTHWDTRYMKGEKG-UHFFFAOYSA-N
Filter PassYes