BBP-21199 Yellow

Cc1cc(Nc2cc(C3CN(c4ncc(F)c(N(C)C)n4)C3)cc(Cl)n2)n[nH]1
0.449
Platform Score
2D Structure
BBP-21199
C18H20ClFN8 | Exact mass: 402.1483
Key Metrics
-7.0
Vina (kcal/mol)
#1817
Docking Rank
1
Hinge Binder
86
TPSA
403
MW
2
HBD
3.1
SlogP
Display Controls
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PLK4 Docking Result
-7.05
kcal/mol (molecular docking)
Docking Rank#1817 of 1,249
Consensus Score0.2169
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 Weight402.87 Da
TPSA85.9 A^2
HBD2
HBA7
SlogP3.11
Fsp30.333
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.634
SA Score3.11 (1=easy, 10=hard)
CNS MPO2.57 / 4.0
FormulaC18H20ClFN8
Exact Mass402.1483
Classification
Scaffold (Murcko)C1CCC(C2CC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv16,v17
Best Source Score0.7006
Best Source Rank#366
Hinge Binder Aminopyrazole DAD
InChIKeyVUTAODBLADOQOS-UHFFFAOYSA-N
Filter PassYes