BBP-19767 Yellow

Cc1nc(C)c(N2CCC2)cc1-c1ccnc(Nc2cc(C3CC3)[nH]n2)c1
0.568
Platform Score
2D Structure
BBP-19767
C21H24N6 | Exact mass: 360.2062
Key Metrics
-7.3
Vina (kcal/mol)
#1050
Docking Rank
1
Hinge Binder
70
TPSA
360
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-7.29
kcal/mol (molecular docking)
Docking Rank#1050 of 1,249
Consensus Score0.2567
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
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight360.47 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.32
Fsp30.381
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.709
SA Score2.78 (1=easy, 10=hard)
CNS MPO2.47 / 4.0
FormulaC21H24N6
Exact Mass360.2062
Classification
Scaffold (Murcko)C1CC(C2CCCC(C3CCCC(CC4CCC(C5CC5)C4)C3)C2)C1
Source Versionsv14
Best Source Score0.6444
Best Source Rank#683
Hinge Binder Aminopyrazole DAD
InChIKeyPRGGVCKWOGSKJH-UHFFFAOYSA-N
Filter PassYes