BBP-22005 Yellow

Cc1cc(Nc2cc(N3CCN(C)CC3)nc(N(C)c3ccc(F)cc3F)n2)n[nH]1
0.555
Platform Score
2D Structure
BBP-22005
C20H24F2N8 | Exact mass: 414.2092
Key Metrics
-7.4
Vina (kcal/mol)
#842
Docking Rank
1
Hinge Binder
76
TPSA
414
MW
2
HBD
3.0
SlogP
Display Controls
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PLK4 Docking Result
-7.37
kcal/mol (molecular docking)
Docking Rank#842 of 1,249
Consensus Score0.2687
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 Weight414.46 Da
TPSA76.2 A^2
HBD2
HBA7
SlogP3.05
Fsp30.350
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.665
SA Score2.81 (1=easy, 10=hard)
CNS MPO2.63 / 4.0
FormulaC20H24F2N8
Exact Mass414.2092
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv17
Best Source Score0.7301
Best Source Rank#317
Hinge Binder Aminopyrazole DAD
InChIKeyDIODPMIPFRMAOZ-UHFFFAOYSA-N
Filter PassYes