BBP-21771 Green

Cc1cc(Nc2cc(F)cc(C3CC(=O)N(Cc4cc(F)ccc4F)C3)c2)n[nH]1
0.575
Platform Score
2D Structure
BBP-21771
C21H19F3N4O | Exact mass: 400.1511
Key Metrics
-7.8
Vina (kcal/mol)
#154
Docking Rank
1
Hinge Binder
61
TPSA
400
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-7.84
kcal/mol (molecular docking)
Docking Rank#154 of 1,249
Consensus Score0.3470
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 Weight400.40 Da
TPSA61.0 A^2
HBD2
HBA3
SlogP4.39
Fsp30.238
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.668
SA Score3.07 (1=easy, 10=hard)
CNS MPO2.25 / 4.0
FormulaC21H19F3N4O
Exact Mass400.1511
Classification
Scaffold (Murcko)CC1CC(C2CCCC(CC3CCCC3)C2)CC1CC1CCCCC1
Source Versionsv16
Best Source Score0.6024
Best Source Rank#985
Hinge Binder Aminopyrazole DAD
InChIKeyFFQFCQIHJUYHTO-UHFFFAOYSA-N
Filter PassYes