BBP-19637 Yellow

Cc1cc(Nc2cc(C3CCCN3C(=O)c3cc(F)ccc3F)n(C)c(=O)c2F)n[nH]1
0.438
Platform Score
2D Structure
BBP-19637
C21H20F3N5O2 | Exact mass: 431.1569
Key Metrics
-6.3
Vina (kcal/mol)
#3082
Docking Rank
1
Hinge Binder
83
TPSA
431
MW
2
HBD
3.6
SlogP
Display Controls
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PLK4 Docking Result
-6.33
kcal/mol (molecular docking)
Docking Rank#3082 of 1,249
Consensus Score0.1002
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", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight431.42 Da
TPSA83.0 A^2
HBD2
HBA5
SlogP3.56
Fsp30.286
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.662
SA Score3.38 (1=easy, 10=hard)
CNS MPO2.17 / 4.0
FormulaC21H20F3N5O2
Exact Mass431.1569
Classification
Scaffold (Murcko)CC1CC(CC2CCCC2)CC(C2CCCC2C(C)C2CCCCC2)C1
Source Versionsv14
Best Source Score0.6582
Best Source Rank#536
Hinge Binder Aminopyrazole DAD
InChIKeyVBMIUMYOFRJBAH-UHFFFAOYSA-N
Filter PassYes