BBP-21337 Green

Cc1cc(Nc2cc(C3CCN(c4nn5c(C)cnc5cc4F)C3)cc(F)c2F)n[nH]1
0.527
Platform Score
2D Structure
BBP-21337
C21H20F3N7 | Exact mass: 427.1732
Key Metrics
-7.6
Vina (kcal/mol)
#334
Docking Rank
1
Hinge Binder
74
TPSA
427
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-7.64
kcal/mol (molecular docking)
Docking Rank#334 of 1,249
Consensus Score0.3141
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 Weight427.43 Da
TPSA74.1 A^2
HBD2
HBA6
SlogP4.22
Fsp30.286
Rotatable Bonds4
Rings5 (4 aromatic)
QED0.510
SA Score3.61 (1=easy, 10=hard)
CNS MPO1.98 / 4.0
FormulaC21H20F3N7
Exact Mass427.1732
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC(C4CCC5CCCC5C4)C3)C2)C1
Source Versionsv16
Best Source Score0.6809
Best Source Rank#520
Hinge Binder Aminopyrazole DAD
InChIKeyOQUPMBWHAVIMKE-UHFFFAOYSA-N
Filter PassYes