BBP-26874 Yellow

Cc1cc(Nc2nc(N(C)c3c(F)cnc(N(C)C)c3F)cc(F)c2C2CC2)n[nH]1
0.450
Platform Score
2D Structure
BBP-26874
C20H22F3N7 | Exact mass: 417.1889
Key Metrics
-5.7
Vina (kcal/mol)
#3161
Docking Rank
1
Hinge Binder
73
TPSA
417
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-5.72
kcal/mol (molecular docking)
Docking Rank#3161 of 1,249
Consensus Score0.0003
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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight417.44 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.38
Fsp30.350
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.620
SA Score3.45 (1=easy, 10=hard)
CNS MPO1.99 / 4.0
FormulaC20H22F3N7
Exact Mass417.1889
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CC3)C(CC3CCCC3)C2)CC1
Source Versionsv34
Best Source Score0.7801
Best Source Rank#108
Hinge Binder Aminopyrazole DAD
InChIKeyGANLCBAQJPKJRO-UHFFFAOYSA-N
Filter PassYes