BBP-14384 Yellow

Cc1cc(Nc2nc(N(C)c3ncccc3F)nc(-c3ccn(C)c3)c2C2CC2)n[nH]1
0.430
Platform Score
2D Structure
BBP-14384
C22H23FN8 | Exact mass: 418.203
Key Metrics
-7.1
Vina (kcal/mol)
#1674
Docking Rank
1
Hinge Binder
88
TPSA
418
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-7.10
kcal/mol (molecular docking)
Docking Rank#1674 of 1,249
Consensus Score0.2252
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 Weight418.48 Da
TPSA87.5 A^2
HBD2
HBA7
SlogP4.44
Fsp30.273
Rotatable Bonds6
Rings5 (4 aromatic)
QED0.481
SA Score3.30 (1=easy, 10=hard)
CNS MPO1.77 / 4.0
FormulaC22H23FN8
Exact Mass418.203
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)C(C3CC3)C(C3CCCC3)C2)CC1
Source Versionsv7
Best Source Score0.6947
Best Source Rank#68
Hinge Binder Aminopyrazole DAD
InChIKeyCWURAXIHFQEHHJ-UHFFFAOYSA-N
Filter PassYes