BBP-20985 Yellow

Cc1cc(Nc2cc(C3CC3)nc(N(C)c3cc(N4CCN(C)CC4)cc(C)c3F)n2)n[nH]1
0.524
Platform Score
2D Structure
BBP-20985
C24H31FN8 | Exact mass: 450.2656
Key Metrics
-7.1
Vina (kcal/mol)
#1591
Docking Rank
1
Hinge Binder
76
TPSA
451
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-7.12
kcal/mol (molecular docking)
Docking Rank#1591 of 1,249
Consensus Score0.2291
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 Weight450.57 Da
TPSA76.2 A^2
HBD2
HBA7
SlogP4.10
Fsp30.458
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.586
SA Score3.11 (1=easy, 10=hard)
CNS MPO1.85 / 4.0
FormulaC24H31FN8
Exact Mass450.2656
Classification
Scaffold (Murcko)C1CCC(C2CCCC(CC3CC(CC4CCCC4)CC(C4CC4)C3)C2)CC1
Source Versionsv16
Best Source Score0.7348
Best Source Rank#114
Hinge Binder Aminopyrazole DAD
InChIKeyWTDZPSGJFBRVMN-UHFFFAOYSA-N
Filter PassYes