BBP-21053 Yellow

Cc1nc(Nc2cc(C)[nH]n2)cc(C2CCN(c3ccc(F)c(F)c3)CC2)n1
0.540
Platform Score
2D Structure
BBP-21053
C20H22F2N6 | Exact mass: 384.1874
Key Metrics
-7.2
Vina (kcal/mol)
#1407
Docking Rank
1
Hinge Binder
70
TPSA
384
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-7.18
kcal/mol (molecular docking)
Docking Rank#1407 of 1,249
Consensus Score0.2388
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (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", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight384.43 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.22
Fsp30.350
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.705
SA Score2.64 (1=easy, 10=hard)
CNS MPO2.34 / 4.0
FormulaC20H22F2N6
Exact Mass384.1874
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv16
Best Source Score0.7246
Best Source Rank#188
Hinge Binder Aminopyrazole DAD
InChIKeyKROIFFKTZCQKED-UHFFFAOYSA-N
Filter PassYes