BBP-21462 Yellow

Cc1cc(Nc2cc(C3CC(=O)N(Cc4c(F)ccc(F)c4F)C3)n(C)c2)n[nH]1
0.550
Platform Score
2D Structure
BBP-21462
C20H20F3N5O | Exact mass: 403.162
Key Metrics
-7.2
Vina (kcal/mol)
#1307
Docking Rank
1
Hinge Binder
66
TPSA
403
MW
2
HBD
3.7
SlogP
Display Controls
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PLK4 Docking Result
-7.21
kcal/mol (molecular docking)
Docking Rank#1307 of 1,249
Consensus Score0.2430
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 Weight403.41 Da
TPSA66.0 A^2
HBD2
HBA4
SlogP3.73
Fsp30.300
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.638
SA Score3.55 (1=easy, 10=hard)
CNS MPO2.50 / 4.0
FormulaC20H20F3N5O
Exact Mass403.162
Classification
Scaffold (Murcko)CC1CC(C2CCC(CC3CCCC3)C2)CC1CC1CCCCC1
Source Versionsv16
Best Source Score0.6636
Best Source Rank#657
Hinge Binder Aminopyrazole DAD
InChIKeyHZGGPULPVSQDLR-UHFFFAOYSA-N
Filter PassYes