BBP-21011 Red

Cc1cc(Nc2cc(C3CCN(C)CC3)nc(-c3cc(F)cc(F)c3F)n2)n[nH]1
0.410
Platform Score
2D Structure
BBP-21011
C20H21F3N6 | Exact mass: 402.178
Key Metrics
-7.3
Vina (kcal/mol)
#898
Docking Rank
1
Hinge Binder
70
TPSA
402
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-7.34
kcal/mol (molecular docking)
Docking Rank#898 of 1,249
Consensus Score0.2647
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 InhibitorNon-inhibitor
HepatotoxicityPositive
Flags: ["hERG_risk", "hepatotox_positive", "P-gp_substrate"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight402.42 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.14
Fsp30.350
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.642
SA Score2.85 (1=easy, 10=hard)
CNS MPO2.25 / 4.0
FormulaC20H21F3N6
Exact Mass402.178
Classification
Scaffold (Murcko)C1CCC(C2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv16,v17
Best Source Score0.7311
Best Source Rank#143
Hinge Binder Aminopyrazole DAD
InChIKeyDBPPXFQMYIQKHR-UHFFFAOYSA-N
Filter PassYes