BBP-20341 Yellow

Cc1cc(Nc2cc(C3CCN(c4ncc(C(F)(F)F)cc4F)CC3)ncn2)n[nH]1
0.443
Platform Score
2D Structure
BBP-20341
C19H19F4N7 | Exact mass: 421.1638
Key Metrics
-7.0
Vina (kcal/mol)
#1925
Docking Rank
1
Hinge Binder
83
TPSA
421
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-7.02
kcal/mol (molecular docking)
Docking Rank#1925 of 1,249
Consensus Score0.2116
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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight421.40 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP4.19
Fsp30.368
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.615
SA Score2.91 (1=easy, 10=hard)
CNS MPO1.93 / 4.0
FormulaC19H19F4N7
Exact Mass421.1638
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv15,v17
Best Source Score0.6786
Best Source Rank#418
Hinge Binder Aminopyrazole DAD
InChIKeyFXGBBNJQINEURI-UHFFFAOYSA-N
Filter PassYes