BBP-20592 Red

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
0.433
Platform Score
2D Structure
BBP-20592
C23H27N5O2 | Exact mass: 405.2165
Key Metrics
-7.1
Vina (kcal/mol)
#1701
Docking Rank
1
Hinge Binder
75
TPSA
406
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-7.09
kcal/mol (molecular docking)
Docking Rank#1701 of 1,249
Consensus Score0.2234
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 Weight405.50 Da
TPSA75.3 A^2
HBD2
HBA6
SlogP4.27
Fsp30.391
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.660
SA Score2.66 (1=easy, 10=hard)
CNS MPO2.10 / 4.0
FormulaC23H27N5O2
Exact Mass405.2165
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC(CC4CCC5CCCC5C4)CC3)C2)C1
Source Versionsv15
Best Source Score0.6406
Best Source Rank#690
Hinge Binder Aminopyrazole DAD
InChIKeyMJHNWGPFJAYNMJ-UHFFFAOYSA-N
Filter PassYes