BBP-18361 Red

Cc1cc(Nc2nc(-c3ccc(C)o3)nc3cc(N4CCN(C)CC4)ccc23)n[nH]1
0.360
Platform Score
2D Structure
BBP-18361
C22H25N7O | Exact mass: 403.2121
Key Metrics
-7.3
Vina (kcal/mol)
#954
Docking Rank
1
Hinge Binder
86
TPSA
403
MW
2
HBD
3.7
SlogP
Display Controls
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PLK4 Docking Result
-7.32
kcal/mol (molecular docking)
Docking Rank#954 of 1,249
Consensus Score0.2613
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 Weight403.49 Da
TPSA86.1 A^2
HBD2
HBA7
SlogP3.73
Fsp30.318
Rotatable Bonds4
Rings5 (4 aromatic)
QED0.537
SA Score2.67 (1=easy, 10=hard)
CNS MPO2.25 / 4.0
FormulaC22H25N7O
Exact Mass403.2121
Classification
Scaffold (Murcko)C1CCC(C2CCC3C(CC4CCCC4)CC(C4CCCC4)CC3C2)CC1
Source Versionsv13
Best Source Score0.6134
Best Source Rank#150
Hinge Binder Aminopyrazole DAD
InChIKeyVOEBBZRXDGRTCL-UHFFFAOYSA-N
Filter PassYes