BBP-27641 Yellow

Cc1cc(Nc2nc(N(C)c3c(C)cccc3F)nc(N3C4CC43)c2C2CC2)n[nH]1
0.510
Platform Score
2D Structure
BBP-27641
C22H24FN7 | Exact mass: 405.2077
Key Metrics
-6.9
Vina (kcal/mol)
#2113
Docking Rank
1
Hinge Binder
73
TPSA
405
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-6.94
kcal/mol (molecular docking)
Docking Rank#2113 of 1,249
Consensus Score0.1999
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 Weight405.48 Da
TPSA72.7 A^2
HBD2
HBA6
SlogP4.30
Fsp30.409
Rotatable Bonds6
Rings6 (3 aromatic)
QED0.596
SA Score4.01 (1=easy, 10=hard)
CNS MPO2.11 / 4.0
FormulaC22H24FN7
Exact Mass405.2077
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)C(C3CC3)C(C3C4CC43)C2)CC1
Source Versionsv34
Best Source Score0.7051
Best Source Rank#995
Hinge Binder Aminopyrazole DAD
InChIKeyCLIZFOJNWNUYML-UHFFFAOYSA-N
Filter PassYes
Filter Notesrings=6,max_ring=6