BBP-19638 Yellow

Cc1cc(Nc2ncc(F)c(N3CCC(C(O)c4cc(F)ccc4F)CC3)n2)n[nH]1
0.419
Platform Score
2D Structure
BBP-19638
C20H21F3N6O | Exact mass: 418.1729
Key Metrics
-6.7
Vina (kcal/mol)
#2727
Docking Rank
1
Hinge Binder
90
TPSA
418
MW
3
HBD
3.6
SlogP
Display Controls
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PLK4 Docking Result
-6.68
kcal/mol (molecular docking)
Docking Rank#2727 of 1,249
Consensus Score0.1575
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 Weight418.42 Da
TPSA90.0 A^2
HBD3
HBA6
SlogP3.62
Fsp30.350
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.587
SA Score3.25 (1=easy, 10=hard)
CNS MPO1.81 / 4.0
FormulaC20H21F3N6O
Exact Mass418.1729
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv14
Best Source Score0.6581
Best Source Rank#537
Hinge Binder Aminopyrazole DAD
InChIKeyPGCPHEHHPOLRLN-UHFFFAOYSA-N
Filter PassYes