BBP-21546 Yellow

COCCN(C)c1ccnc(N2CC(c3cc(C)cc(Nc4cc(C)[nH]n4)c3)C2)n1
0.448
Platform Score
2D Structure
BBP-21546
C22H29N7O | Exact mass: 407.2434
Key Metrics
-6.7
Vina (kcal/mol)
#2758
Docking Rank
1
Hinge Binder
82
TPSA
408
MW
2
HBD
3.2
SlogP
Display Controls
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PLK4 Docking Result
-6.67
kcal/mol (molecular docking)
Docking Rank#2758 of 1,249
Consensus Score0.1546
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-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 Weight407.52 Da
TPSA82.2 A^2
HBD2
HBA7
SlogP3.25
Fsp30.409
Rotatable Bonds8
Rings4 (3 aromatic)
QED0.593
SA Score2.88 (1=easy, 10=hard)
CNS MPO2.51 / 4.0
FormulaC22H29N7O
Exact Mass407.2434
Classification
Scaffold (Murcko)C1CCC(C2CC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv16
Best Source Score0.6466
Best Source Rank#751
Hinge Binder Aminopyrazole DAD
InChIKeyZIUVZMHUDUUFSQ-UHFFFAOYSA-N
Filter PassYes