BBP-18548 Yellow

Cc1cc(Nc2nc(Nc3ccc(Cl)c(C)c3)cc(N3CCN(C)CC3)n2)n[nH]1
0.435
Platform Score
2D Structure
BBP-18548
C20H25ClN8 | Exact mass: 412.1891
Key Metrics
-6.9
Vina (kcal/mol)
#2156
Docking Rank
1
Hinge Binder
85
TPSA
413
MW
3
HBD
3.7
SlogP
Display Controls
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PLK4 Docking Result
-6.93
kcal/mol (molecular docking)
Docking Rank#2156 of 1,249
Consensus Score0.1979
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (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 Weight412.93 Da
TPSA85.0 A^2
HBD3
HBA7
SlogP3.71
Fsp30.350
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.589
SA Score2.59 (1=easy, 10=hard)
CNS MPO1.87 / 4.0
FormulaC20H25ClN8
Exact Mass412.1891
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv13
Best Source Score0.5693
Best Source Rank#380
Hinge Binder Aminopyrazole DAD
InChIKeyBFOYYMXTXFKNER-UHFFFAOYSA-N
Filter PassYes