BBP-21583 Yellow

Cc1cc(Nc2ccnc(C3CCN(Cc4cncn4C)CC3)c2)n[nH]1
0.543
Platform Score
2D Structure
BBP-21583
C19H25N7 | Exact mass: 351.2171
Key Metrics
-7.1
Vina (kcal/mol)
#1797
Docking Rank
1
Hinge Binder
75
TPSA
351
MW
2
HBD
3.0
SlogP
Display Controls
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PLK4 Docking Result
-7.05
kcal/mol (molecular docking)
Docking Rank#1797 of 1,249
Consensus Score0.2178
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
HepatotoxicityNegative
Flags: ["CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight351.46 Da
TPSA74.7 A^2
HBD2
HBA6
SlogP2.97
Fsp30.421
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.739
SA Score2.81 (1=easy, 10=hard)
CNS MPO3.07 / 4.0
FormulaC19H25N7
Exact Mass351.2171
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)C1
Source Versionsv16
Best Source Score0.6407
Best Source Rank#790
Hinge Binder Aminopyrazole DAD
InChIKeyZKFFVHBVJPUMTR-UHFFFAOYSA-N
Filter PassYes