BBP-17299 Green

Cc1cc(Nc2nc(-c3cccc(Cl)c3)nc3cc(N4CCN(C)CC4)ccc23)n[nH]1
0.534
Platform Score
2D Structure
BBP-17299
C23H24ClN7 | Exact mass: 433.1782
Key Metrics
-7.8
Vina (kcal/mol)
#202
Docking Rank
1
Hinge Binder
73
TPSA
434
MW
2
HBD
4.5
SlogP
Display Controls
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PLK4 Docking Result
-7.77
kcal/mol (molecular docking)
Docking Rank#202 of 1,249
Consensus Score0.3353
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 Weight433.95 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.48
Fsp30.261
Rotatable Bonds4
Rings5 (4 aromatic)
QED0.494
SA Score2.51 (1=easy, 10=hard)
CNS MPO1.82 / 4.0
FormulaC23H24ClN7
Exact Mass433.1782
Classification
Scaffold (Murcko)C1CCC(C2CCC3C(CC4CCCC4)CC(C4CCCCC4)CC3C2)CC1
Source Versionsv12,v13
Best Source Score0.6098
Best Source Rank#31
Hinge Binder Aminopyrazole DAD
InChIKeyRPTGILAYEJOCFA-UHFFFAOYSA-N
Filter PassYes