BBP-20857 Yellow

Cc1cc(N2CCN(C(CNC(=O)C3CCC3)c3cccnc3)CC2)n[nH]1
0.523
Platform Score
2D Structure
BBP-20857
C20H28N6O | Exact mass: 368.2325
Key Metrics
-6.0
Vina (kcal/mol)
#3152
Docking Rank
1
Hinge Binder
77
TPSA
368
MW
2
HBD
1.9
SlogP
Display Controls
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PLK4 Docking Result
-6.00
kcal/mol (molecular docking)
Docking Rank#3152 of 1,249
Consensus Score0.0464
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityNegative
Flags: ["CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight368.49 Da
TPSA77.2 A^2
HBD2
HBA5
SlogP1.89
Fsp30.550
Rotatable Bonds6
Rings4 (2 aromatic)
QED0.814
SA Score2.93 (1=easy, 10=hard)
CNS MPO2.98 / 4.0
FormulaC20H28N6O
Exact Mass368.2325
Classification
Scaffold (Murcko)CC(CCC(C1CCCCC1)C1CCC(C2CCCC2)CC1)C1CCC1
Source Versionsv15
Best Source Score0.5781
Best Source Rank#968
Hinge Binder Aminopyrazole DAD
InChIKeyWTTALFSUAUJLCW-UHFFFAOYSA-N
Filter PassYes