BBP-20072 Yellow

Cc1cc(Nc2ccnc(C3CN(c4cc(C5CC5)nc(C)c4F)C3)c2)n[nH]1
0.531
Platform Score
2D Structure
BBP-20072
C21H23FN6 | Exact mass: 378.1968
Key Metrics
-6.8
Vina (kcal/mol)
#2491
Docking Rank
1
Hinge Binder
70
TPSA
378
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-6.81
kcal/mol (molecular docking)
Docking Rank#2491 of 1,249
Consensus Score0.1775
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 Weight378.46 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.18
Fsp30.381
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.697
SA Score3.11 (1=easy, 10=hard)
CNS MPO2.41 / 4.0
FormulaC21H23FN6
Exact Mass378.1968
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CC(C4CCCC(C5CC5)C4)C3)C2)C1
Source Versionsv15
Best Source Score0.7318
Best Source Rank#28
Hinge Binder Aminopyrazole DAD
InChIKeyCVFOOWSXQZWPOD-UHFFFAOYSA-N
Filter PassYes