BBP-27635 LEAD Green

Cc1cc(Nc2ncnc(N3CCC(c4ccc(F)cc4)C3)c2C2CC2)n[nH]1
0.520
Platform Score
2D Structure
BBP-27635
C21H23FN6 | Exact mass: 378.1968
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
70
TPSA
378
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 0.9 (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 Weight378.46 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.26
Fsp30.381
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.694
SA Score3.12 (1=easy, 10=hard)
CNS MPO2.37 / 4.0
FormulaC21H23FN6
Exact Mass378.1968
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3C3CC3)C2)CC1
Source Versionsv34
Best Source Score0.7054
Best Source Rank#989
Hinge Binder Aminopyrazole DAD
InChIKeyCSWKXDWXVVDCJS-UHFFFAOYSA-N
Filter PassYes