BBP-20114 Green

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(C(=O)c3cccc(F)c3F)CC2)n1
0.555
Platform Score
2D Structure
BBP-20114
C22H23F2N5O | Exact mass: 411.1871
Key Metrics
-8.3
Vina (kcal/mol)
#44
Docking Rank
1
Hinge Binder
74
TPSA
411
MW
2
HBD
4.5
SlogP
Display Controls
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PLK4 Docking Result
-8.26
kcal/mol (molecular docking)
Docking Rank#44 of 1,249
Consensus Score0.4146
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 Weight411.46 Da
TPSA73.9 A^2
HBD2
HBA4
SlogP4.46
Fsp30.318
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.665
SA Score2.67 (1=easy, 10=hard)
CNS MPO1.98 / 4.0
FormulaC22H23F2N5O
Exact Mass411.1871
Classification
Scaffold (Murcko)CC(C1CCCCC1)C1CCC(C2CCCC(CC3CCCC3)C2)CC1
Source Versionsv15
Best Source Score0.7170
Best Source Rank#91
Hinge Binder Aminopyrazole DAD
InChIKeyXMSUSDIKDWXEJY-UHFFFAOYSA-N
Filter PassYes