BBP-19924 Yellow

Cc1cc(N2CCC(c3nc(Nc4cc(C5CC5)[nH]n4)cc(C)c3C)CC2)n(C)n1
0.534
Platform Score
2D Structure
BBP-19924
C23H31N7 | Exact mass: 405.2641
Key Metrics
-7.1
Vina (kcal/mol)
#1702
Docking Rank
1
Hinge Binder
75
TPSA
406
MW
2
HBD
4.5
SlogP
Display Controls
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PLK4 Docking Result
-7.09
kcal/mol (molecular docking)
Docking Rank#1702 of 1,249
Consensus Score0.2232
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 Weight405.55 Da
TPSA74.7 A^2
HBD2
HBA6
SlogP4.47
Fsp30.522
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.655
SA Score3.05 (1=easy, 10=hard)
CNS MPO2.01 / 4.0
FormulaC23H31N7
Exact Mass405.2641
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCC(C5CC5)C4)C3)CC2)C1
Source Versionsv14
Best Source Score0.6299
Best Source Rank#858
Hinge Binder Aminopyrazole DAD
InChIKeyJRKLQJAHTKHXAP-UHFFFAOYSA-N
Filter PassYes