BBP-21556 Yellow

Cc1cc(Nc2nccc(N3CCc4cc(C(C)(C)C)ccc4C3)n2)n[nH]1
0.504
Platform Score
2D Structure
BBP-21556
C21H26N6 | Exact mass: 362.2219
Key Metrics
-7.1
Vina (kcal/mol)
#1799
Docking Rank
1
Hinge Binder
70
TPSA
362
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-7.05
kcal/mol (molecular docking)
Docking Rank#1799 of 1,249
Consensus Score0.2177
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 Weight362.48 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.11
Fsp30.381
Rotatable Bonds3
Rings4 (3 aromatic)
QED0.734
SA Score2.65 (1=easy, 10=hard)
CNS MPO2.56 / 4.0
FormulaC21H26N6
Exact Mass362.2219
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC4CCCCC4C3)C2)C1
Source Versionsv16
Best Source Score0.6456
Best Source Rank#761
Hinge Binder Aminopyrazole DAD
InChIKeyIHEOGADPEYXKBT-UHFFFAOYSA-N
Filter PassYes