BBP-19907 Yellow

Cc1cc(Nc2cc(C3C(F)C(F)(F)CCN3C(=O)c3c(F)cccc3F)n(C)n2)n[nH]1
0.494
Platform Score
2D Structure
BBP-19907
C20H19F5N6O | Exact mass: 454.1541
Key Metrics
-6.9
Vina (kcal/mol)
#2135
Docking Rank
1
Hinge Binder
79
TPSA
454
MW
2
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-6.94
kcal/mol (molecular docking)
Docking Rank#2135 of 1,249
Consensus Score0.1987
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (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 Weight454.40 Da
TPSA78.8 A^2
HBD2
HBA5
SlogP4.03
Fsp30.350
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.584
SA Score4.10 (1=easy, 10=hard)
CNS MPO1.82 / 4.0
FormulaC20H19F5N6O
Exact Mass454.1541
Classification
Scaffold (Murcko)CC(C1CCCCC1)C1CCCCC1C1CCC(CC2CCCC2)C1
Source Versionsv14
Best Source Score0.6317
Best Source Rank#839
Hinge Binder Aminopyrazole DAD
InChIKeyVPUXYTZJRCELNF-UHFFFAOYSA-N
Filter PassYes