BBP-21259 Yellow

Cc1cc(Nc2nc(C3CCN(C(=O)c4ccc(F)nc4)CC3)cc(F)c2C)n[nH]1
0.449
Platform Score
2D Structure
BBP-21259
C21H22F2N6O | Exact mass: 412.1823
Key Metrics
-7.2
Vina (kcal/mol)
#1373
Docking Rank
1
Hinge Binder
87
TPSA
412
MW
2
HBD
3.9
SlogP
Display Controls
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PLK4 Docking Result
-7.19
kcal/mol (molecular docking)
Docking Rank#1373 of 1,249
Consensus Score0.2404
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight412.44 Da
TPSA86.8 A^2
HBD2
HBA5
SlogP3.86
Fsp30.333
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.636
SA Score2.88 (1=easy, 10=hard)
CNS MPO2.11 / 4.0
FormulaC21H22F2N6O
Exact Mass412.1823
Classification
Scaffold (Murcko)CC(C1CCCCC1)C1CCC(C2CCCC(CC3CCCC3)C2)CC1
Source Versionsv16
Best Source Score0.6920
Best Source Rank#435
Hinge Binder Aminopyrazole DAD
InChIKeyHUGHWMWTUDMEES-UHFFFAOYSA-N
Filter PassYes