BBP-17396 Yellow

Cc1ccc(-c2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
0.544
Platform Score
2D Structure
BBP-17396
C20H25N7 | Exact mass: 363.2171
Key Metrics
-7.4
Vina (kcal/mol)
#663
Docking Rank
1
Hinge Binder
73
TPSA
363
MW
2
HBD
3.0
SlogP
Display Controls
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PLK4 Docking Result
-7.45
kcal/mol (molecular docking)
Docking Rank#663 of 1,249
Consensus Score0.2819
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 Weight363.47 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP2.98
Fsp30.350
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.742
SA Score2.41 (1=easy, 10=hard)
CNS MPO3.06 / 4.0
FormulaC20H25N7
Exact Mass363.2171
Classification
Scaffold (Murcko)C1CCC(C2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv12
Best Source Score0.5598
Best Source Rank#144
Hinge Binder Aminopyrazole DAD
InChIKeyMFMPCVIYZYPAII-UHFFFAOYSA-N
Filter PassYes