BBP-27797 Yellow

Cc1cc(Nc2nc(N(C)c3c(F)cc(F)cc3F)nc(N3CC3)c2C2CC2)n[nH]1
0.504
Platform Score
2D Structure
BBP-27797
C20H20F3N7 | Exact mass: 415.1732
Key Metrics
-6.8
Vina (kcal/mol)
#2569
Docking Rank
1
Hinge Binder
73
TPSA
415
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-6.77
kcal/mol (molecular docking)
Docking Rank#2569 of 1,249
Consensus Score0.1719
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 Weight415.42 Da
TPSA72.7 A^2
HBD2
HBA6
SlogP4.13
Fsp30.350
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.590
SA Score3.10 (1=easy, 10=hard)
CNS MPO2.13 / 4.0
FormulaC20H20F3N7
Exact Mass415.1732
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)C(C3CC3)C(C3CC3)C2)CC1
Source Versionsv35
Best Source Score0.7738
Best Source Rank#219
Hinge Binder Aminopyrazole DAD
InChIKeyHLLWKNAFCCJLAZ-UHFFFAOYSA-N
Filter PassYes