BBP-20647 Yellow

Cc1cc(Nc2ncc(F)c(N3CCc4cnc(N5CCN(C)CC5)cc4C3)n2)n[nH]1
0.487
Platform Score
2D Structure
BBP-20647
C21H26FN9 | Exact mass: 423.2295
Key Metrics
-7.2
Vina (kcal/mol)
#1467
Docking Rank
1
Hinge Binder
89
TPSA
424
MW
2
HBD
2.1
SlogP
Display Controls
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PLK4 Docking Result
-7.16
kcal/mol (molecular docking)
Docking Rank#1467 of 1,249
Consensus Score0.2358
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 Weight423.50 Da
TPSA89.1 A^2
HBD2
HBA8
SlogP2.10
Fsp30.429
Rotatable Bonds4
Rings5 (3 aromatic)
QED0.660
SA Score2.92 (1=easy, 10=hard)
CNS MPO2.43 / 4.0
FormulaC21H26FN9
Exact Mass423.2295
Classification
Scaffold (Murcko)C1CCC(C2CCC3CCC(C4CCCC(CC5CCCC5)C4)CC3C2)CC1
Source Versionsv15
Best Source Score0.6257
Best Source Rank#754
Hinge Binder Aminopyrazole DAD
InChIKeyGCBWXGHGXWINDF-UHFFFAOYSA-N
Filter PassYes