BBP-21044 Yellow

Cc1cc(Nc2cc(C3CC3)cnc2N(C)c2ncc(F)c(C3CC3)n2)n[nH]1
0.487
Platform Score
2D Structure
BBP-21044
C20H22FN7 | Exact mass: 379.1921
Key Metrics
-6.7
Vina (kcal/mol)
#2646
Docking Rank
1
Hinge Binder
83
TPSA
379
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-6.74
kcal/mol (molecular docking)
Docking Rank#2646 of 1,249
Consensus Score0.1664
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.7 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight379.44 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP4.31
Fsp30.400
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.664
SA Score3.29 (1=easy, 10=hard)
CNS MPO2.17 / 4.0
FormulaC20H22FN7
Exact Mass379.1921
Classification
Scaffold (Murcko)C1CCC(CC2CC(C3CC3)CCC2CC2CCCC(C3CC3)C2)C1
Source Versionsv16
Best Source Score0.7266
Best Source Rank#178
Hinge Binder Aminopyrazole DAD
InChIKeyGMYAIZVSMQWCMH-UHFFFAOYSA-N
Filter PassYes