BBP-21608 Yellow

Cc1cc(Nc2cc(N3CCOCC3)nc(-c3cc(F)ccc3F)n2)n[nH]1
0.524
Platform Score
2D Structure
BBP-21608
C18H18F2N6O | Exact mass: 372.151
Key Metrics
-7.1
Vina (kcal/mol)
#1574
Docking Rank
1
Hinge Binder
79
TPSA
372
MW
2
HBD
3.0
SlogP
Display Controls
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PLK4 Docking Result
-7.13
kcal/mol (molecular docking)
Docking Rank#1574 of 1,249
Consensus Score0.2299
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight372.38 Da
TPSA79.0 A^2
HBD2
HBA6
SlogP3.03
Fsp30.278
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.733
SA Score2.58 (1=easy, 10=hard)
CNS MPO2.91 / 4.0
FormulaC18H18F2N6O
Exact Mass372.151
Classification
Scaffold (Murcko)C1CCC(C2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv16
Best Source Score0.6365
Best Source Rank#815
Hinge Binder Aminopyrazole DAD
InChIKeyYJZKNPPKRRMUSL-UHFFFAOYSA-N
Filter PassYes