BBP-27036 LEAD Green

Cc1nc(Nc2cc(C)[nH]n2)c(C2CC2)c(N2CCN(c3c(F)cccc3F)CC2)n1
0.516
Platform Score
2D Structure
BBP-27036
C22H25F2N7 | Exact mass: 425.214
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
73
TPSA
425
MW
2
HBD
4.0
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 0.9 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight425.49 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.04
Fsp30.409
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.643
SA Score2.81 (1=easy, 10=hard)
CNS MPO2.10 / 4.0
FormulaC22H25F2N7
Exact Mass425.214
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3C3CC3)CC2)CC1
Source Versionsv34
Best Source Score0.7586
Best Source Rank#319
Hinge Binder Aminopyrazole DAD
InChIKeyVORQIGDOGPLNRL-UHFFFAOYSA-N
Filter PassYes