BBP-21339 Yellow

Cc1cc(Nc2cnc(C3CC3)c(C3CCN(c4ncc(F)c(N(C)C)n4)CC3)c2)n[nH]1
0.488
Platform Score
2D Structure
BBP-21339
C23H29FN8 | Exact mass: 436.2499
Key Metrics
-6.8
Vina (kcal/mol)
#2560
Docking Rank
1
Hinge Binder
86
TPSA
437
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-6.78
kcal/mol (molecular docking)
Docking Rank#2560 of 1,249
Consensus Score0.1726
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 Weight436.54 Da
TPSA85.9 A^2
HBD2
HBA7
SlogP4.11
Fsp30.478
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.601
SA Score3.05 (1=easy, 10=hard)
CNS MPO1.82 / 4.0
FormulaC23H29FN8
Exact Mass436.2499
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CC(CC4CCCC4)CCC3C3CC3)CC2)CC1
Source Versionsv16
Best Source Score0.6799
Best Source Rank#522
Hinge Binder Aminopyrazole DAD
InChIKeyLAKAGVQPUUYBNB-UHFFFAOYSA-N
Filter PassYes