BBP-19605 Yellow

Cc1cc(Nc2cc(C3CCCN3C(=O)c3ccc(F)cc3F)n(C)c(=O)c2Cl)n[nH]1
0.451
Platform Score
2D Structure
BBP-19605
C21H20ClF2N5O2 | Exact mass: 447.1274
Key Metrics
-7.5
Vina (kcal/mol)
#542
Docking Rank
1
Hinge Binder
83
TPSA
448
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-7.50
kcal/mol (molecular docking)
Docking Rank#542 of 1,249
Consensus Score0.2914
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", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight447.87 Da
TPSA83.0 A^2
HBD2
HBA5
SlogP4.07
Fsp30.286
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.631
SA Score3.35 (1=easy, 10=hard)
CNS MPO1.80 / 4.0
FormulaC21H20ClF2N5O2
Exact Mass447.1274
Classification
Scaffold (Murcko)CC1CC(CC2CCCC2)CC(C2CCCC2C(C)C2CCCCC2)C1
Source Versionsv14
Best Source Score0.6606
Best Source Rank#498
Hinge Binder Aminopyrazole DAD
InChIKeyMSUOQZVEZFEXKB-UHFFFAOYSA-N
Filter PassYes