BBP-24888 Yellow

Cc1cc(Nc2nc(N(C)c3c(F)cc(F)cc3F)nc(C)c2C)n[nH]1
0.509
Platform Score
2D Structure
BBP-24888
C17H17F3N6 | Exact mass: 362.1467
Key Metrics
-7.5
Vina (kcal/mol)
#565
Docking Rank
1
Hinge Binder
70
TPSA
362
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-7.49
kcal/mol (molecular docking)
Docking Rank#565 of 1,249
Consensus Score0.2898
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (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 Weight362.36 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.05
Fsp30.235
Rotatable Bonds4
Rings3 (3 aromatic)
QED0.733
SA Score2.95 (1=easy, 10=hard)
CNS MPO2.58 / 4.0
FormulaC17H17F3N6
Exact Mass362.1467
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(CC3CCCC3)C2)CC1
Source Versionsv31
Best Source Score0.7121
Best Source Rank#831
Hinge Binder Aminopyrazole DAD
InChIKeyQIPWUTANMKAJKJ-UHFFFAOYSA-N
Filter PassYes