BBP-16283 Red

Cc1cc(Nc2nc(-c3ccccc3)nc3cc(N4CCN(C)CC4)ccc23)n[nH]1
0.408
Platform Score
2D Structure
BBP-16283
C23H25N7 | Exact mass: 399.2171
Key Metrics
-6.8
Vina (kcal/mol)
#2464
Docking Rank
1
Hinge Binder
73
TPSA
400
MW
2
HBD
3.8
SlogP
Display Controls
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PLK4 Docking Result
-6.82
kcal/mol (molecular docking)
Docking Rank#2464 of 1,249
Consensus Score0.1794
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Fail
hERG Risk pIC50 1.0 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hERG_risk", "hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight399.50 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.82
Fsp30.261
Rotatable Bonds4
Rings5 (4 aromatic)
QED0.543
SA Score2.41 (1=easy, 10=hard)
CNS MPO2.39 / 4.0
FormulaC23H25N7
Exact Mass399.2171
Classification
Scaffold (Murcko)C1CCC(C2CCC3C(CC4CCCC4)CC(C4CCCCC4)CC3C2)CC1
Source Versionsv10,v12,v13,v9
Best Source Score0.6036
Best Source Rank#9
Hinge Binder Aminopyrazole DAD
InChIKeyGBMDFZRFAMTRLI-UHFFFAOYSA-N
Filter PassYes