BBP-21251 Red

Cc1cc(Nc2cc(C3CCCN(Cc4c(F)cccc4F)C3)nc(N(C)C)n2)n[nH]1
0.397
Platform Score
2D Structure
BBP-21251
C22H27F2N7 | Exact mass: 427.2296
Key Metrics
-6.8
Vina (kcal/mol)
#2540
Docking Rank
1
Hinge Binder
73
TPSA
428
MW
2
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-6.79
kcal/mol (molecular docking)
Docking Rank#2540 of 1,249
Consensus Score0.1745
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
HepatotoxicityPositive
Flags: ["hERG_risk", "hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight427.50 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.98
Fsp30.409
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.620
SA Score3.26 (1=easy, 10=hard)
CNS MPO2.12 / 4.0
FormulaC22H27F2N7
Exact Mass427.2296
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv16
Best Source Score0.6928
Best Source Rank#427
Hinge Binder Aminopyrazole DAD
InChIKeyRCGPWTWGYFFYKI-UHFFFAOYSA-N
Filter PassYes