BBP-18429 Green

Cc1cc(Nc2cccc(C3CC(=O)N(c4ccc5c(c4)OCCO5)C3)c2)n[nH]1
0.539
Platform Score
2D Structure
BBP-18429
C22H22N4O3 | Exact mass: 390.1692
Key Metrics
-8.0
Vina (kcal/mol)
#68
Docking Rank
1
Hinge Binder
79
TPSA
390
MW
2
HBD
3.8
SlogP
Display Controls
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PLK4 Docking Result
-8.04
kcal/mol (molecular docking)
Docking Rank#68 of 1,249
Consensus Score0.3795
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-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", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight390.44 Da
TPSA79.5 A^2
HBD2
HBA5
SlogP3.75
Fsp30.273
Rotatable Bonds4
Rings5 (3 aromatic)
QED0.709
SA Score2.96 (1=easy, 10=hard)
CNS MPO2.41 / 4.0
FormulaC22H22N4O3
Exact Mass390.1692
Classification
Scaffold (Murcko)CC1CC(C2CCCC(CC3CCCC3)C2)CC1C1CCC2CCCCC2C1
Source Versionsv13
Best Source Score0.5944
Best Source Rank#233
Hinge Binder Aminopyrazole DAD
InChIKeyUBPOVFYIGXWBTE-UHFFFAOYSA-N
Filter PassYes