BBP-19346 Yellow

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(c3cccc(C4CC4)n3)C2)n1
0.526
Platform Score
2D Structure
BBP-19346
C22H26N6 | Exact mass: 374.2219
Key Metrics
-6.9
Vina (kcal/mol)
#2177
Docking Rank
1
Hinge Binder
70
TPSA
374
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-6.93
kcal/mol (molecular docking)
Docking Rank#2177 of 1,249
Consensus Score0.1969
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 Weight374.49 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.43
Fsp30.409
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.691
SA Score3.29 (1=easy, 10=hard)
CNS MPO2.31 / 4.0
FormulaC22H26N6
Exact Mass374.2219
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC(C4CCCC(C5CC5)C4)C3)C2)C1
Source Versionsv14,v15
Best Source Score0.6901
Best Source Rank#216
Hinge Binder Aminopyrazole DAD
InChIKeyOHVUWIPQNQUBKG-UHFFFAOYSA-N
Filter PassYes