BBP-22705 LEAD Green

Cc1cc(Nc2cc(C3CC3)nc(N(C)c3cn(C4CC4)cc3F)n2)n[nH]1
0.491
Platform Score
2D Structure
BBP-22705
C19H22FN7 | Exact mass: 367.1921
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
75
TPSA
367
MW
2
HBD
4.2
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 Weight367.43 Da
TPSA74.7 A^2
HBD2
HBA6
SlogP4.17
Fsp30.421
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.684
SA Score3.32 (1=easy, 10=hard)
CNS MPO2.43 / 4.0
FormulaC19H22FN7
Exact Mass367.1921
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCC(C4CC4)C3)CC(C3CC3)C2)C1
Source Versionsv18
Best Source Score0.7620
Best Source Rank#211
Hinge Binder Aminopyrazole DAD
InChIKeyRIOJZUJLJWUHOS-UHFFFAOYSA-N
Filter PassYes