BBP-20392 Green

CSc1cc(F)cc(N2CCCN(c3nc(Nc4cc(C)[nH]n4)ncc3F)CC2)c1
0.622
Platform Score
2D Structure
BBP-20392
C20H23F2N7S | Exact mass: 431.1704
Key Metrics
-10.5
Vina (kcal/mol)
#22
Docking Rank
1
Hinge Binder
73
TPSA
432
MW
2
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-10.52
kcal/mol (molecular docking)
Docking Rank#22 of 1,249
Consensus Score0.7841
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 Weight431.52 Da
TPSA73.0 A^2
HBD2
HBA7
SlogP3.97
Fsp30.350
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.592
SA Score2.81 (1=easy, 10=hard)
CNS MPO2.09 / 4.0
FormulaC20H23F2N7S
Exact Mass431.1704
Classification
Scaffold (Murcko)C1CCC(C2CCCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv15
Best Source Score0.6730
Best Source Rank#472
Hinge Binder Aminopyrazole DAD
InChIKeyGUVKMRQKSHZYAZ-UHFFFAOYSA-N
Filter PassYes