BBP-21881 Red

CCN1CCC(c2cc(Nc3cc(C)[nH]n3)cc(N(C)c3ncc(F)cc3F)n2)CC1
0.395
Platform Score
2D Structure
BBP-21881
C22H27F2N7 | Exact mass: 427.2296
Key Metrics
-6.9
Vina (kcal/mol)
#2271
Docking Rank
1
Hinge Binder
73
TPSA
428
MW
2
HBD
4.5
SlogP
Display Controls
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PLK4 Docking Result
-6.89
kcal/mol (molecular docking)
Docking Rank#2271 of 1,249
Consensus Score0.1917
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 Weight427.50 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.50
Fsp30.409
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.604
SA Score3.13 (1=easy, 10=hard)
CNS MPO1.86 / 4.0
FormulaC22H27F2N7
Exact Mass427.2296
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv17,v18
Best Source Score0.7538
Best Source Rank#123
Hinge Binder Aminopyrazole DAD
InChIKeyUQCBOVJROSPZQP-UHFFFAOYSA-N
Filter PassYes