BBP-20589 Yellow

Cc1nc(Nc2cc(C)[nH]n2)cc(C2Cc3ccc(F)cc3C(C)(C)O2)n1
0.499
Platform Score
2D Structure
BBP-20589
C20H22FN5O | Exact mass: 367.1808
Key Metrics
-6.9
Vina (kcal/mol)
#2331
Docking Rank
1
Hinge Binder
76
TPSA
367
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-6.87
kcal/mol (molecular docking)
Docking Rank#2331 of 1,249
Consensus Score0.1883
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", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight367.43 Da
TPSA75.7 A^2
HBD2
HBA5
SlogP4.25
Fsp30.350
Rotatable Bonds3
Rings4 (3 aromatic)
QED0.724
SA Score3.51 (1=easy, 10=hard)
CNS MPO2.38 / 4.0
FormulaC20H22FN5O
Exact Mass367.1808
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC4CCCCC4C3)C2)C1
Source Versionsv15
Best Source Score0.6413
Best Source Rank#687
Hinge Binder Aminopyrazole DAD
InChIKeyIYQZRXNTSAWBQE-UHFFFAOYSA-N
Filter PassYes