BBP-20335 Yellow

Cc1cc(Nc2ncc(F)c(N3CCN(c4ccc(F)c(F)c4)CC3)n2)n[nH]1
0.520
Platform Score
2D Structure
BBP-20335
C18H18F3N7 | Exact mass: 389.1576
Key Metrics
-6.8
Vina (kcal/mol)
#2542
Docking Rank
1
Hinge Binder
73
TPSA
389
MW
2
HBD
3.0
SlogP
Display Controls
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PLK4 Docking Result
-6.79
kcal/mol (molecular docking)
Docking Rank#2542 of 1,249
Consensus Score0.1744
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 Weight389.39 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.00
Fsp30.278
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.715
SA Score2.54 (1=easy, 10=hard)
CNS MPO2.88 / 4.0
FormulaC18H18F3N7
Exact Mass389.1576
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv15
Best Source Score0.6799
Best Source Rank#409
Hinge Binder Aminopyrazole DAD
InChIKeyPURKCYGGFUGEKL-UHFFFAOYSA-N
Filter PassYes