BBP-21124 Yellow

COc1c(F)cc(C2CCN(c3ncc(F)c(C)n3)C2)cc1Nc1cc(C)[nH]n1
0.498
Platform Score
2D Structure
BBP-21124
C20H22F2N6O | Exact mass: 400.1823
Key Metrics
-6.9
Vina (kcal/mol)
#2325
Docking Rank
1
Hinge Binder
79
TPSA
400
MW
2
HBD
3.8
SlogP
Display Controls
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PLK4 Docking Result
-6.88
kcal/mol (molecular docking)
Docking Rank#2325 of 1,249
Consensus Score0.1886
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 Weight400.43 Da
TPSA79.0 A^2
HBD2
HBA6
SlogP3.84
Fsp30.350
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.677
SA Score3.36 (1=easy, 10=hard)
CNS MPO2.30 / 4.0
FormulaC20H22F2N6O
Exact Mass400.1823
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv16
Best Source Score0.7121
Best Source Rank#277
Hinge Binder Aminopyrazole DAD
InChIKeyXMQOWYKEBVFPAP-UHFFFAOYSA-N
Filter PassYes