BBP-10115 Yellow

Cc1cc(Nc2nc(N(C)c3c(F)cc(N4CCN(C)CC4)cc3F)ncc2F)n[nH]1
0.542
Platform Score
2D Structure
BBP-10115
C20H23F3N8 | Exact mass: 432.1998
Key Metrics
-6.7
Vina (kcal/mol)
#2718
Docking Rank
1
Hinge Binder
76
TPSA
432
MW
2
HBD
3.2
SlogP
Display Controls
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PLK4 Docking Result
-6.69
kcal/mol (molecular docking)
Docking Rank#2718 of 1,249
Consensus Score0.1582
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (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 Weight432.45 Da
TPSA76.2 A^2
HBD2
HBA7
SlogP3.19
Fsp30.350
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.641
SA Score2.99 (1=easy, 10=hard)
CNS MPO2.44 / 4.0
FormulaC20H23F3N8
Exact Mass432.1998
Classification
Scaffold (Murcko)C1CCC(C2CCC(CC3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv25
Best Source Score0.8707
Best Source Rank#659
Hinge Binder Aminopyrazole DAD
InChIKeyGRNOUEAIRBFSOV-UHFFFAOYSA-N
Filter PassYes