BBP-21322 Yellow

Cc1cc(Nc2cc(N3CCN(C)CC3)nc(-c3c(F)cc(F)cc3F)n2)n[nH]1
0.519
Platform Score
2D Structure
BBP-21322
C19H20F3N7 | Exact mass: 403.1732
Key Metrics
-6.7
Vina (kcal/mol)
#2734
Docking Rank
1
Hinge Binder
73
TPSA
403
MW
2
HBD
3.1
SlogP
Display Controls
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PLK4 Docking Result
-6.68
kcal/mol (molecular docking)
Docking Rank#2734 of 1,249
Consensus Score0.1569
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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight403.41 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.09
Fsp30.316
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.698
SA Score2.72 (1=easy, 10=hard)
CNS MPO2.73 / 4.0
FormulaC19H20F3N7
Exact Mass403.1732
Classification
Scaffold (Murcko)C1CCC(C2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv16
Best Source Score0.6823
Best Source Rank#504
Hinge Binder Aminopyrazole DAD
InChIKeyPHJZLJGAJTUMMQ-UHFFFAOYSA-N
Filter PassYes