BBP-26980 Yellow

Cc1cc(Nc2nc(N(C)c3ccccc3F)nc(N3CCC3)c2C2CC2)n[nH]1
0.549
Platform Score
2D Structure
BBP-26980
C21H24FN7 | Exact mass: 393.2077
Key Metrics
-7.1
Vina (kcal/mol)
#1708
Docking Rank
1
Hinge Binder
73
TPSA
393
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-7.09
kcal/mol (molecular docking)
Docking Rank#1708 of 1,249
Consensus Score0.2231
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 Weight393.47 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.25
Fsp30.381
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.652
SA Score2.90 (1=easy, 10=hard)
CNS MPO2.23 / 4.0
FormulaC21H24FN7
Exact Mass393.2077
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)C(C3CC3)C(C3CCC3)C2)CC1
Source Versionsv34,v35
Best Source Score0.7660
Best Source Rank#245
Hinge Binder Aminopyrazole DAD
InChIKeyMPMYEKUPTXZZEJ-UHFFFAOYSA-N
Filter PassYes