BBP-21348 Yellow

Cc1cc(Nc2cc(N3CCN(C)CC3)nc(-c3cc(F)ncc3F)n2)n[nH]1
0.494
Platform Score
2D Structure
BBP-21348
C18H20F2N8 | Exact mass: 386.1779
Key Metrics
-7.2
Vina (kcal/mol)
#1257
Docking Rank
1
Hinge Binder
86
TPSA
386
MW
2
HBD
2.3
SlogP
Display Controls
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PLK4 Docking Result
-7.22
kcal/mol (molecular docking)
Docking Rank#1257 of 1,249
Consensus Score0.2458
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 InhibitorNon-inhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight386.41 Da
TPSA85.9 A^2
HBD2
HBA7
SlogP2.34
Fsp30.333
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.666
SA Score2.83 (1=easy, 10=hard)
CNS MPO2.74 / 4.0
FormulaC18H20F2N8
Exact Mass386.1779
Classification
Scaffold (Murcko)C1CCC(C2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv16
Best Source Score0.6788
Best Source Rank#531
Hinge Binder Aminopyrazole DAD
InChIKeyGPIMMPDFMFXXQW-UHFFFAOYSA-N
Filter PassYes