BBP-21108 Yellow

Cc1cc(Nc2cccc(C3CN(c4ncc(F)c(N(C)C)n4)C3)c2)n[nH]1
0.530
Platform Score
2D Structure
BBP-21108
C19H22FN7 | Exact mass: 367.1921
Key Metrics
-7.1
Vina (kcal/mol)
#1807
Docking Rank
1
Hinge Binder
73
TPSA
367
MW
2
HBD
3.1
SlogP
Display Controls
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PLK4 Docking Result
-7.05
kcal/mol (molecular docking)
Docking Rank#1807 of 1,249
Consensus Score0.2174
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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight367.43 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.06
Fsp30.316
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.722
SA Score2.77 (1=easy, 10=hard)
CNS MPO3.00 / 4.0
FormulaC19H22FN7
Exact Mass367.1921
Classification
Scaffold (Murcko)C1CCC(C2CC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv16
Best Source Score0.7142
Best Source Rank#260
Hinge Binder Aminopyrazole DAD
InChIKeyYQWGNEKMKDQRSG-UHFFFAOYSA-N
Filter PassYes