BBP-20331 Yellow

Cc1cc(Nc2ncc(Cl)c(N3CCN(Cc4ccc(F)cc4F)CC3)n2)n[nH]1
0.525
Platform Score
2D Structure
BBP-20331
C19H20ClF2N7 | Exact mass: 419.1437
Key Metrics
-6.9
Vina (kcal/mol)
#2368
Docking Rank
1
Hinge Binder
73
TPSA
420
MW
2
HBD
3.5
SlogP
Display Controls
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PLK4 Docking Result
-6.86
kcal/mol (molecular docking)
Docking Rank#2368 of 1,249
Consensus Score0.1858
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 Weight419.87 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.51
Fsp30.316
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.659
SA Score2.58 (1=easy, 10=hard)
CNS MPO2.41 / 4.0
FormulaC19H20ClF2N7
Exact Mass419.1437
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv15
Best Source Score0.6805
Best Source Rank#405
Hinge Binder Aminopyrazole DAD
InChIKeyMOPRDIRKUGPOHY-UHFFFAOYSA-N
Filter PassYes