BBP-21368 Red

Cc1cc(Nc2cc(C3CN4CCCCC4=N3)nc(N(C)c3ccc(F)cc3F)n2)n[nH]1
0.357
Platform Score
2D Structure
BBP-21368
C22H24F2N8 | Exact mass: 438.2092
Key Metrics
-7.2
Vina (kcal/mol)
#1315
Docking Rank
1
Hinge Binder
85
TPSA
438
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-7.21
kcal/mol (molecular docking)
Docking Rank#1315 of 1,249
Consensus Score0.2427
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Fail
hERG Risk pIC50 1.0 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hERG_risk", "hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight438.49 Da
TPSA85.3 A^2
HBD2
HBA7
SlogP4.24
Fsp30.364
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.620
SA Score3.75 (1=easy, 10=hard)
CNS MPO1.75 / 4.0
FormulaC22H24F2N8
Exact Mass438.2092
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CC4CCCCC4C3)C2)CC1
Source Versionsv16
Best Source Score0.6773
Best Source Rank#552
Hinge Binder Aminopyrazole DAD
InChIKeyNJBWZLACFIFSJJ-UHFFFAOYSA-N
Filter PassYes