BBP-20424 Yellow

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CN(c3cc(C)nn3C)C3CCC23)n1
0.578
Platform Score
2D Structure
BBP-20424
C21H27N7 | Exact mass: 377.2328
Key Metrics
-7.5
Vina (kcal/mol)
#529
Docking Rank
1
Hinge Binder
75
TPSA
378
MW
2
HBD
3.6
SlogP
Display Controls
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PLK4 Docking Result
-7.51
kcal/mol (molecular docking)
Docking Rank#529 of 1,249
Consensus Score0.2929
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 Weight377.50 Da
TPSA74.7 A^2
HBD2
HBA6
SlogP3.59
Fsp30.476
Rotatable Bonds4
Rings5 (3 aromatic)
QED0.727
SA Score4.16 (1=easy, 10=hard)
CNS MPO2.65 / 4.0
FormulaC21H27N7
Exact Mass377.2328
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CC(C4CCCC4)C4CCC34)C2)C1
Source Versionsv15
Best Source Score0.6699
Best Source Rank#508
Hinge Binder Aminopyrazole DAD
InChIKeyDXZLYHWOALJNBM-UHFFFAOYSA-N
Filter PassYes