BBP-20128 Yellow

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(c3cc(N(C)C)ncc3Cl)C2)n1
0.501
Platform Score
2D Structure
BBP-20128
C21H26ClN7 | Exact mass: 411.1938
Key Metrics
-6.8
Vina (kcal/mol)
#2531
Docking Rank
1
Hinge Binder
73
TPSA
412
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-6.79
kcal/mol (molecular docking)
Docking Rank#2531 of 1,249
Consensus Score0.1750
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 Weight411.94 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.27
Fsp30.381
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.653
SA Score3.46 (1=easy, 10=hard)
CNS MPO2.08 / 4.0
FormulaC21H26ClN7
Exact Mass411.1938
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv15
Best Source Score0.7147
Best Source Rank#116
Hinge Binder Aminopyrazole DAD
InChIKeyAIPKTAVTNXWQBH-UHFFFAOYSA-N
Filter PassYes