BBP-22033 Yellow

Cc1cc(Nc2cc(C3CCN(c4nc(C5CC5)ncc4F)C3)cc(F)n2)n[nH]1
0.483
Platform Score
2D Structure
BBP-22033
C20H21F2N7 | Exact mass: 397.1827
Key Metrics
-7.5
Vina (kcal/mol)
#524
Docking Rank
1
Hinge Binder
83
TPSA
397
MW
2
HBD
3.8
SlogP
Display Controls
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PLK4 Docking Result
-7.52
kcal/mol (molecular docking)
Docking Rank#524 of 1,249
Consensus Score0.2933
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.7 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight397.43 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP3.80
Fsp30.400
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.638
SA Score3.50 (1=easy, 10=hard)
CNS MPO2.30 / 4.0
FormulaC20H21F2N7
Exact Mass397.1827
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC(C4CCCC(C5CC5)C4)C3)C2)C1
Source Versionsv17
Best Source Score0.7249
Best Source Rank#354
Hinge Binder Aminopyrazole DAD
InChIKeyFMKGFCLONKFIQR-UHFFFAOYSA-N
Filter PassYes