BBP-20240 Yellow

Cc1cc(Nc2cc(C3CCN(Cc4cnc(C)c(F)c4)CC3)cn(C)c2=O)n[nH]1
0.550
Platform Score
2D Structure
BBP-20240
C22H27FN6O | Exact mass: 410.223
Key Metrics
-6.5
Vina (kcal/mol)
#2916
Docking Rank
1
Hinge Binder
79
TPSA
410
MW
2
HBD
3.4
SlogP
Display Controls
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PLK4 Docking Result
-6.55
kcal/mol (molecular docking)
Docking Rank#2916 of 1,249
Consensus Score0.1353
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
HepatotoxicityNegative
Flags: ["P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight410.50 Da
TPSA78.8 A^2
HBD2
HBA6
SlogP3.38
Fsp30.409
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.674
SA Score2.89 (1=easy, 10=hard)
CNS MPO2.46 / 4.0
FormulaC22H27FN6O
Exact Mass410.223
Classification
Scaffold (Murcko)CC1CCC(C2CCC(CC3CCCCC3)CC2)CC1CC1CCCC1
Source Versionsv15
Best Source Score0.6943
Best Source Rank#291
Hinge Binder Aminopyrazole DAD
InChIKeySMNPQURENWPHSF-UHFFFAOYSA-N
Filter PassYes