BBP-18509 Yellow

Cc1cc(N(C)c2ncnc(N3CCc4ccc(F)cc4C3)c2C)n[nH]1
0.523
Platform Score
2D Structure
BBP-18509
C19H21FN6 | Exact mass: 352.1812
Key Metrics
-6.2
Vina (kcal/mol)
#3128
Docking Rank
1
Hinge Binder
61
TPSA
352
MW
1
HBD
3.3
SlogP
Display Controls
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PLK4 Docking Result
-6.18
kcal/mol (molecular docking)
Docking Rank#3128 of 1,249
Consensus Score0.0757
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 Weight352.42 Da
TPSA60.9 A^2
HBD1
HBA5
SlogP3.29
Fsp30.316
Rotatable Bonds3
Rings4 (3 aromatic)
QED0.784
SA Score2.98 (1=easy, 10=hard)
CNS MPO3.43 / 4.0
FormulaC19H21FN6
Exact Mass352.1812
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC4CCCCC4C3)C2)C1
Source Versionsv13
Best Source Score0.5785
Best Source Rank#328
Hinge Binder Aminopyrazole DAD
InChIKeyNRZDVDYXYHNGMA-UHFFFAOYSA-N
Filter PassYes