BBP-21394 Red

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(Cc3ccncc3C)CC2)n1
0.408
Platform Score
2D Structure
BBP-21394
C22H28N6 | Exact mass: 376.2375
Key Metrics
-6.8
Vina (kcal/mol)
#2562
Docking Rank
1
Hinge Binder
70
TPSA
377
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-6.78
kcal/mol (molecular docking)
Docking Rank#2562 of 1,249
Consensus Score0.1724
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Fail
hERG Risk pIC50 1.0 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityNegative
Flags: ["hERG_risk", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight376.51 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.25
Fsp30.409
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.697
SA Score2.73 (1=easy, 10=hard)
CNS MPO2.39 / 4.0
FormulaC22H28N6
Exact Mass376.2375
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv16
Best Source Score0.6740
Best Source Rank#581
Hinge Binder Aminopyrazole DAD
InChIKeyYEROAXSTXCUIBK-UHFFFAOYSA-N
Filter PassYes