BBP-20232 Red

Cc1cc(Nc2cc(C3CCN(Cc4ccc(F)c(C)c4F)CC3)n(C)n2)n[nH]1
0.406
Platform Score
2D Structure
BBP-20232
C21H26F2N6 | Exact mass: 400.2187
Key Metrics
-6.7
Vina (kcal/mol)
#2703
Docking Rank
1
Hinge Binder
62
TPSA
400
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-6.70
kcal/mol (molecular docking)
Docking Rank#2703 of 1,249
Consensus Score0.1598
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Fail
hERG Risk pIC50 1.0 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityNegative
Flags: ["hERG_risk", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight400.48 Da
TPSA61.8 A^2
HBD2
HBA5
SlogP4.16
Fsp30.429
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.675
SA Score2.94 (1=easy, 10=hard)
CNS MPO2.36 / 4.0
FormulaC21H26F2N6
Exact Mass400.2187
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv15
Best Source Score0.6953
Best Source Rank#280
Hinge Binder Aminopyrazole DAD
InChIKeyCMOQXRCNCPFCGH-UHFFFAOYSA-N
Filter PassYes