BBP-21817 Yellow

Cc1cc(Nc2cc(C3CCN(C)CC3)cc(N(C)c3c(F)cnc(C)c3F)n2)n[nH]1
0.527
Platform Score
2D Structure
BBP-21817
C22H27F2N7 | Exact mass: 427.2296
Key Metrics
-7.2
Vina (kcal/mol)
#1483
Docking Rank
1
Hinge Binder
73
TPSA
428
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-7.16
kcal/mol (molecular docking)
Docking Rank#1483 of 1,249
Consensus Score0.2352
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 InhibitorNon-inhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "P-gp_substrate"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight427.50 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.42
Fsp30.409
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.628
SA Score3.27 (1=easy, 10=hard)
CNS MPO1.90 / 4.0
FormulaC22H27F2N7
Exact Mass427.2296
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv17,v18
Best Source Score0.7766
Best Source Rank#37
Hinge Binder Aminopyrazole DAD
InChIKeyISUCLNZHOSPEDI-UHFFFAOYSA-N
Filter PassYes