BBP-22103 Yellow

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(c3ncc(F)cc3C)C2)n1
0.508
Platform Score
2D Structure
BBP-22103
C20H23FN6 | Exact mass: 366.1968
Key Metrics
-6.5
Vina (kcal/mol)
#2941
Docking Rank
1
Hinge Binder
70
TPSA
366
MW
2
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-6.53
kcal/mol (molecular docking)
Docking Rank#2941 of 1,249
Consensus Score0.1327
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 Weight366.44 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.00
Fsp30.350
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.730
SA Score3.29 (1=easy, 10=hard)
CNS MPO2.58 / 4.0
FormulaC20H23FN6
Exact Mass366.1968
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv17
Best Source Score0.7170
Best Source Rank#442
Hinge Binder Aminopyrazole DAD
InChIKeyKXMZZPZBCFCRGX-UHFFFAOYSA-N
Filter PassYes