BBP-19539 Red

Cc1cc(Nc2cc(C3CCN(Cc4ccc(F)c(F)c4)CC3)n(C)n2)n[nH]1
0.425
Platform Score
2D Structure
BBP-19539
C20H24F2N6 | Exact mass: 386.2031
Key Metrics
-6.8
Vina (kcal/mol)
#2615
Docking Rank
1
Hinge Binder
62
TPSA
386
MW
2
HBD
3.9
SlogP
Display Controls
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PLK4 Docking Result
-6.76
kcal/mol (molecular docking)
Docking Rank#2615 of 1,249
Consensus Score0.1691
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 Weight386.45 Da
TPSA61.8 A^2
HBD2
HBA5
SlogP3.85
Fsp30.400
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.699
SA Score2.73 (1=easy, 10=hard)
CNS MPO2.61 / 4.0
FormulaC20H24F2N6
Exact Mass386.2031
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv14,v15
Best Source Score0.6685
Best Source Rank#424
Hinge Binder Aminopyrazole DAD
InChIKeyJQGAZXYPLQSISY-UHFFFAOYSA-N
Filter PassYes