BBP-22058 Green

Cc1cc(Nc2cc(C3CCN(c4ncc(F)c(N(C)C)c4F)CC3)ncn2)n[nH]1
0.484
Platform Score
2D Structure
BBP-22058
C20H24F2N8 | Exact mass: 414.2092
Key Metrics
-7.5
Vina (kcal/mol)
#464
Docking Rank
1
Hinge Binder
86
TPSA
414
MW
2
HBD
3.4
SlogP
Display Controls
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PLK4 Docking Result
-7.55
kcal/mol (molecular docking)
Docking Rank#464 of 1,249
Consensus Score0.2984
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight414.46 Da
TPSA85.9 A^2
HBD2
HBA7
SlogP3.38
Fsp30.400
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.662
SA Score3.13 (1=easy, 10=hard)
CNS MPO2.35 / 4.0
FormulaC20H24F2N8
Exact Mass414.2092
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv17
Best Source Score0.7220
Best Source Rank#383
Hinge Binder Aminopyrazole DAD
InChIKeyVVVQQYPELSXKKR-UHFFFAOYSA-N
Filter PassYes