BBP-18378 Yellow

CCc1cnc(N2CCC(N(C)c3cc(C)cc(Nc4cc(C5CC5)[nH]n4)n3)CC2)nc1
0.432
Platform Score
2D Structure
BBP-18378
C24H32N8 | Exact mass: 432.275
Key Metrics
-6.6
Vina (kcal/mol)
#2796
Docking Rank
1
Hinge Binder
86
TPSA
433
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-6.64
kcal/mol (molecular docking)
Docking Rank#2796 of 1,249
Consensus Score0.1504
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight432.58 Da
TPSA85.9 A^2
HBD2
HBA7
SlogP4.19
Fsp30.500
Rotatable Bonds7
Rings5 (3 aromatic)
QED0.579
SA Score2.97 (1=easy, 10=hard)
CNS MPO1.81 / 4.0
FormulaC24H32N8
Exact Mass432.275
Classification
Scaffold (Murcko)C1CCC(C2CCC(CC3CCCC(CC4CCC(C5CC5)C4)C3)CC2)CC1
Source Versionsv13
Best Source Score0.6062
Best Source Rank#173
Hinge Binder Aminopyrazole DAD
InChIKeyAPZRZBFUPLWNMF-UHFFFAOYSA-N
Filter PassYes