BBP-21038 Yellow

Cc1cc(Nc2cc(C3CCN(c4cc(F)c(F)cc4F)CC3)ncn2)n[nH]1
0.515
Platform Score
2D Structure
BBP-21038
C19H19F3N6 | Exact mass: 388.1623
Key Metrics
-6.8
Vina (kcal/mol)
#2466
Docking Rank
1
Hinge Binder
70
TPSA
388
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-6.82
kcal/mol (molecular docking)
Docking Rank#2466 of 1,249
Consensus Score0.1793
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", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight388.40 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.05
Fsp30.316
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.660
SA Score2.76 (1=easy, 10=hard)
CNS MPO2.40 / 4.0
FormulaC19H19F3N6
Exact Mass388.1623
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv16
Best Source Score0.7273
Best Source Rank#172
Hinge Binder Aminopyrazole DAD
InChIKeyMYNUQGHDDNGXOP-UHFFFAOYSA-N
Filter PassYes