BBP-27604 Green

Cc1cn(C2CC2)c(N(C)c2ccc(C3CC3)c(Nc3cc(C)[nH]n3)n2)n1
0.498
Platform Score
2D Structure
BBP-27604
C20H25N7 | Exact mass: 363.2171
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
75
TPSA
363
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
N/A
kcal/mol (molecular docking)
Docking Rank#- of 1,249
Consensus Score-
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 Weight363.47 Da
TPSA74.7 A^2
HBD2
HBA6
SlogP4.34
Fsp30.450
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.681
SA Score3.26 (1=easy, 10=hard)
CNS MPO2.37 / 4.0
FormulaC20H25N7
Exact Mass363.2171
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3C3CC3)CCC2C2CC2)C1
Source Versionsv34
Best Source Score0.7082
Best Source Rank#955
Hinge Binder Aminopyrazole DAD
InChIKeyYNVRRFFWCGWGOC-UHFFFAOYSA-N
Filter PassYes