BBP-20977 Yellow

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(c3c(F)cnc(F)c3F)C2)n1
0.502
Platform Score
2D Structure
BBP-20977
C19H19F3N6 | Exact mass: 388.1623
Key Metrics
-6.6
Vina (kcal/mol)
#2866
Docking Rank
1
Hinge Binder
70
TPSA
388
MW
2
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-6.59
kcal/mol (molecular docking)
Docking Rank#2866 of 1,249
Consensus Score0.1428
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 Weight388.40 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP3.97
Fsp30.316
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.662
SA Score3.53 (1=easy, 10=hard)
CNS MPO2.44 / 4.0
FormulaC19H19F3N6
Exact Mass388.1623
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv16
Best Source Score0.7359
Best Source Rank#105
Hinge Binder Aminopyrazole DAD
InChIKeySBZFYRAOZKJBHG-UHFFFAOYSA-N
Filter PassYes