BBP-22009 Yellow

Cc1cc(Nc2cc(C3CCC(c4ncc(F)cc4F)CC3)nc(N(C)C)n2)n[nH]1
0.443
Platform Score
2D Structure
BBP-22009
C21H25F2N7 | Exact mass: 413.214
Key Metrics
-7.1
Vina (kcal/mol)
#1744
Docking Rank
1
Hinge Binder
83
TPSA
413
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-7.07
kcal/mol (molecular docking)
Docking Rank#1744 of 1,249
Consensus Score0.2210
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-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 Weight413.48 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP4.43
Fsp30.429
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.644
SA Score3.03 (1=easy, 10=hard)
CNS MPO1.87 / 4.0
FormulaC21H25F2N7
Exact Mass413.214
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv17
Best Source Score0.7291
Best Source Rank#325
Hinge Binder Aminopyrazole DAD
InChIKeyJTLFJHOTCJMIHC-UHFFFAOYSA-N
Filter PassYes