BBP-19664 Yellow

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCCN(C(=O)c3cccn3C)C2)n1
0.524
Platform Score
2D Structure
BBP-19664
C21H26N6O | Exact mass: 378.2168
Key Metrics
-6.9
Vina (kcal/mol)
#2313
Docking Rank
1
Hinge Binder
79
TPSA
378
MW
2
HBD
3.5
SlogP
Display Controls
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PLK4 Docking Result
-6.88
kcal/mol (molecular docking)
Docking Rank#2313 of 1,249
Consensus Score0.1894
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (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 Weight378.48 Da
TPSA78.8 A^2
HBD2
HBA5
SlogP3.52
Fsp30.381
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.728
SA Score3.24 (1=easy, 10=hard)
CNS MPO2.62 / 4.0
FormulaC21H26N6O
Exact Mass378.2168
Classification
Scaffold (Murcko)CC(C1CCCC1)C1CCCC(C2CCCC(CC3CCCC3)C2)C1
Source Versionsv14,v15
Best Source Score0.6555
Best Source Rank#564
Hinge Binder Aminopyrazole DAD
InChIKeyYYIMKNQEIMGCMM-UHFFFAOYSA-N
Filter PassYes