BBP-20498 Yellow

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCCN(C(=O)Cc3c(F)cccc3F)C2)n1
0.544
Platform Score
2D Structure
BBP-20498
C23H25F2N5O | Exact mass: 425.2027
Key Metrics
-7.2
Vina (kcal/mol)
#1389
Docking Rank
1
Hinge Binder
74
TPSA
425
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-7.19
kcal/mol (molecular docking)
Docking Rank#1389 of 1,249
Consensus Score0.2397
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 Weight425.48 Da
TPSA73.9 A^2
HBD2
HBA4
SlogP4.39
Fsp30.348
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.636
SA Score3.18 (1=easy, 10=hard)
CNS MPO1.91 / 4.0
FormulaC23H25F2N5O
Exact Mass425.2027
Classification
Scaffold (Murcko)CC(CC1CCCCC1)C1CCCC(C2CCCC(CC3CCCC3)C2)C1
Source Versionsv15
Best Source Score0.6588
Best Source Rank#589
Hinge Binder Aminopyrazole DAD
InChIKeyNBDZGCXZCXOKHC-UHFFFAOYSA-N
Filter PassYes