BBP-22078 Yellow

Cc1cc(Nc2cc(C3CC3)nc(N(C)C(=O)c3cc(F)ccc3F)c2)n[nH]1
0.534
Platform Score
2D Structure
BBP-22078
C20H19F2N5O | Exact mass: 383.1558
Key Metrics
-7.2
Vina (kcal/mol)
#1485
Docking Rank
1
Hinge Binder
74
TPSA
383
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-7.16
kcal/mol (molecular docking)
Docking Rank#1485 of 1,249
Consensus Score0.2352
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.7 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight383.40 Da
TPSA73.9 A^2
HBD2
HBA4
SlogP4.29
Fsp30.250
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.689
SA Score2.84 (1=easy, 10=hard)
CNS MPO2.26 / 4.0
FormulaC20H19F2N5O
Exact Mass383.1558
Classification
Scaffold (Murcko)CC(CC1CC(CC2CCCC2)CC(C2CC2)C1)C1CCCCC1
Source Versionsv17,v18
Best Source Score0.7201
Best Source Rank#407
Hinge Binder Aminopyrazole DAD
InChIKeyMLWOXQKIUUZWDI-UHFFFAOYSA-N
Filter PassYes