BBP-19431 Yellow

Cc1cc(N(C)c2ncc(Cl)c(N3CCC(Nc4cc(F)cc(F)c4)CC3)n2)n[nH]1
0.497
Platform Score
2D Structure
BBP-19431
C20H22ClF2N7 | Exact mass: 433.1593
Key Metrics
-6.9
Vina (kcal/mol)
#2304
Docking Rank
1
Hinge Binder
73
TPSA
434
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-6.88
kcal/mol (molecular docking)
Docking Rank#2304 of 1,249
Consensus Score0.1901
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 Weight433.89 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.29
Fsp30.350
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.625
SA Score3.03 (1=easy, 10=hard)
CNS MPO1.92 / 4.0
FormulaC20H22ClF2N7
Exact Mass433.1593
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv14
Best Source Score0.6804
Best Source Rank#309
Hinge Binder Aminopyrazole DAD
InChIKeyYKKBIIMBRSBJFN-UHFFFAOYSA-N
Filter PassYes