BBP-18866 Green

Cc1cc(Nc2ccc(F)c(F)c2C2CCN(Cc3nc[nH]n3)CC2)n[nH]1
0.510
Platform Score
2D Structure
BBP-18866
C18H21F2N7 | Exact mass: 373.1827
Key Metrics
-7.6
Vina (kcal/mol)
#372
Docking Rank
1
Hinge Binder
86
TPSA
373
MW
3
HBD
3.2
SlogP
Display Controls
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PLK4 Docking Result
-7.60
kcal/mol (molecular docking)
Docking Rank#372 of 1,249
Consensus Score0.3074
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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight373.41 Da
TPSA85.5 A^2
HBD3
HBA5
SlogP3.24
Fsp30.389
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.639
SA Score3.20 (1=easy, 10=hard)
CNS MPO2.38 / 4.0
FormulaC18H21F2N7
Exact Mass373.1827
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCCC3CC3CCCC3)CC2)C1
Source Versionsv13
Best Source Score0.5185
Best Source Rank#716
Hinge Binder Aminopyrazole DAD
InChIKeyFIXZTLHGHPREKV-UHFFFAOYSA-N
Filter PassYes