BBP-18421 Yellow

COc1nc(C2CC2)ncc1-c1cc(Nc2cc(C3CC3)[nH]n2)cc(C)n1
0.451
Platform Score
2D Structure
BBP-18421
C20H22N6O | Exact mass: 362.1855
Key Metrics
-6.5
Vina (kcal/mol)
#2959
Docking Rank
1
Hinge Binder
89
TPSA
362
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-6.51
kcal/mol (molecular docking)
Docking Rank#2959 of 1,249
Consensus Score0.1294
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.6 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight362.44 Da
TPSA88.6 A^2
HBD2
HBA6
SlogP4.08
Fsp30.400
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.687
SA Score2.92 (1=easy, 10=hard)
CNS MPO2.34 / 4.0
FormulaC20H22N6O
Exact Mass362.1855
Classification
Scaffold (Murcko)C1CC(CC2CCC(C3CC3)C2)CC(C2CCC(C3CC3)CC2)C1
Source Versionsv13
Best Source Score0.5965
Best Source Rank#223
Hinge Binder Aminopyrazole DAD
InChIKeyIYNFPSHMFRUXQN-UHFFFAOYSA-N
Filter PassYes