BBP-21569 Green

Cc1cc(Nc2cccc(C3CCN(C(=O)c4cccc(F)c4F)C3)c2)n[nH]1
0.554
Platform Score
2D Structure
BBP-21569
C21H20F2N4O | Exact mass: 382.1605
Key Metrics
-7.8
Vina (kcal/mol)
#191
Docking Rank
1
Hinge Binder
61
TPSA
382
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-7.79
kcal/mol (molecular docking)
Docking Rank#191 of 1,249
Consensus Score0.3380
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 Weight382.41 Da
TPSA61.0 A^2
HBD2
HBA3
SlogP4.37
Fsp30.238
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.704
SA Score2.84 (1=easy, 10=hard)
CNS MPO2.39 / 4.0
FormulaC21H20F2N4O
Exact Mass382.1605
Classification
Scaffold (Murcko)CC(C1CCCCC1)C1CCC(C2CCCC(CC3CCCC3)C2)C1
Source Versionsv16
Best Source Score0.6435
Best Source Rank#774
Hinge Binder Aminopyrazole DAD
InChIKeyWKZTXDNQYKGCDJ-UHFFFAOYSA-N
Filter PassYes