BBP-21499 Yellow

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(c3ncc(F)c(N4CCCCC4)n3)CC2)n1
0.492
Platform Score
2D Structure
BBP-21499
C24H31FN8 | Exact mass: 450.2656
Key Metrics
-7.2
Vina (kcal/mol)
#1300
Docking Rank
1
Hinge Binder
86
TPSA
451
MW
2
HBD
4.5
SlogP
Display Controls
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PLK4 Docking Result
-7.21
kcal/mol (molecular docking)
Docking Rank#1300 of 1,249
Consensus Score0.2433
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", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight450.57 Da
TPSA85.9 A^2
HBD2
HBA7
SlogP4.47
Fsp30.500
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.593
SA Score2.90 (1=easy, 10=hard)
CNS MPO1.54 / 4.0
FormulaC24H31FN8
Exact Mass450.2656
Classification
Scaffold (Murcko)C1CCC(C2CCCC(C3CCC(C4CCCC(CC5CCCC5)C4)CC3)C2)CC1
Source Versionsv16
Best Source Score0.6556
Best Source Rank#699
Hinge Binder Aminopyrazole DAD
InChIKeyUDXVESSYVIPQND-UHFFFAOYSA-N
Filter PassYes