BBP-20186 Yellow

Cc1cc(Nc2cc(F)nc(C3CCCN(c4nc(N(C)C)ncc4Cl)C3)c2)n[nH]1
0.429
Platform Score
2D Structure
BBP-20186
C20H24ClFN8 | Exact mass: 430.1796
Key Metrics
-6.8
Vina (kcal/mol)
#2396
Docking Rank
1
Hinge Binder
86
TPSA
431
MW
2
HBD
3.9
SlogP
Display Controls
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PLK4 Docking Result
-6.84
kcal/mol (molecular docking)
Docking Rank#2396 of 1,249
Consensus Score0.1830
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (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 Weight430.92 Da
TPSA85.9 A^2
HBD2
HBA7
SlogP3.89
Fsp30.400
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.594
SA Score3.57 (1=easy, 10=hard)
CNS MPO1.98 / 4.0
FormulaC20H24ClFN8
Exact Mass430.1796
Classification
Scaffold (Murcko)C1CCC(C2CCCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv15
Best Source Score0.7024
Best Source Rank#213
Hinge Binder Aminopyrazole DAD
InChIKeyWJFPKAYYLSZOEJ-UHFFFAOYSA-N
Filter PassYes