BBP-18465 Yellow

Cc1cc(N=c2[nH]c(Nc3cc(N4CCN(C)CC4)c(F)cc3C)cc(C)c2F)n[nH]1
0.495
Platform Score
2D Structure
BBP-18465
C22H27F2N7 | Exact mass: 427.2296
Key Metrics
-6.6
Vina (kcal/mol)
#2805
Docking Rank
1
Hinge Binder
75
TPSA
428
MW
3
HBD
3.7
SlogP
Display Controls
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PLK4 Docking Result
-6.63
kcal/mol (molecular docking)
Docking Rank#2805 of 1,249
Consensus Score0.1494
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 Weight427.50 Da
TPSA75.3 A^2
HBD3
HBA5
SlogP3.67
Fsp30.364
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.594
SA Score3.37 (1=easy, 10=hard)
CNS MPO1.91 / 4.0
FormulaC22H27F2N7
Exact Mass427.2296
Classification
Scaffold (Murcko)C1CCC(C2CCCC(CC3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv13
Best Source Score0.5868
Best Source Rank#275
Hinge Binder Aminopyrazole DAD
InChIKeyURVBYPVAMCGFIE-UHFFFAOYSA-N
Filter PassYes