BBP-17301 Red

COc1cccc(-c2nc(Nc3cc(C)[nH]n3)c3ccc(N4CCN(C)CC4)cc3n2)c1
0.352
Platform Score
2D Structure
BBP-17301
C24H27N7O | Exact mass: 429.2277
Key Metrics
-7.2
Vina (kcal/mol)
#1340
Docking Rank
1
Hinge Binder
82
TPSA
430
MW
2
HBD
3.8
SlogP
Display Controls
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PLK4 Docking Result
-7.20
kcal/mol (molecular docking)
Docking Rank#1340 of 1,249
Consensus Score0.2415
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-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 Weight429.53 Da
TPSA82.2 A^2
HBD2
HBA7
SlogP3.83
Fsp30.292
Rotatable Bonds5
Rings5 (4 aromatic)
QED0.499
SA Score2.50 (1=easy, 10=hard)
CNS MPO2.06 / 4.0
FormulaC24H27N7O
Exact Mass429.2277
Classification
Scaffold (Murcko)C1CCC(C2CCC3C(CC4CCCC4)CC(C4CCCCC4)CC3C2)CC1
Source Versionsv12,v13
Best Source Score0.6062
Best Source Rank#33
Hinge Binder Aminopyrazole DAD
InChIKeyJTJGBYWMWINZAP-UHFFFAOYSA-N
Filter PassYes