BBP-19481 Yellow

Cc1cc(Nc2cc(C3CC3)[nH]c(=NCc3ncc(Cl)cc3F)c2)n[nH]1
0.430
Platform Score
2D Structure
BBP-19481
C18H18ClFN6 | Exact mass: 372.1266
Key Metrics
-7.0
Vina (kcal/mol)
#1888
Docking Rank
1
Hinge Binder
82
TPSA
373
MW
3
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-7.03
kcal/mol (molecular docking)
Docking Rank#1888 of 1,249
Consensus Score0.2134
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.6 (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 Weight372.83 Da
TPSA81.8 A^2
HBD3
HBA4
SlogP3.96
Fsp30.278
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.634
SA Score3.45 (1=easy, 10=hard)
CNS MPO2.08 / 4.0
FormulaC18H18ClFN6
Exact Mass372.1266
Classification
Scaffold (Murcko)C1CCC(CCC2CC(CC3CCCC3)CC(C3CC3)C2)CC1
Source Versionsv14
Best Source Score0.6754
Best Source Rank#361
Hinge Binder Aminopyrazole DAD
InChIKeyBKVRKDIDJNTUMG-UHFFFAOYSA-N
Filter PassYes