BBP-19587 Yellow

Cc1cc(Nc2ncc(F)c(N3CCC(=Cc4c(F)cccc4F)CC3)n2)n[nH]1
0.493
Platform Score
2D Structure
BBP-19587
C20H19F3N6 | Exact mass: 400.1623
Key Metrics
-6.8
Vina (kcal/mol)
#2399
Docking Rank
1
Hinge Binder
70
TPSA
400
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-6.84
kcal/mol (molecular docking)
Docking Rank#2399 of 1,249
Consensus Score0.1829
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 Weight400.41 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.35
Fsp30.250
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.681
SA Score2.96 (1=easy, 10=hard)
CNS MPO2.16 / 4.0
FormulaC20H19F3N6
Exact Mass400.1623
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv14
Best Source Score0.6628
Best Source Rank#474
Hinge Binder Aminopyrazole DAD
InChIKeyIYHZSIBTIWWCTH-UHFFFAOYSA-N
Filter PassYes