BBP-19285 Yellow

Cc1cc(Nc2ncc(F)c(N3CCC(c4nc(C)c(Cl)s4)CC3)n2)n[nH]1
0.437
Platform Score
2D Structure
BBP-19285
C17H19ClFN7S | Exact mass: 407.1095
Key Metrics
-6.3
Vina (kcal/mol)
#3098
Docking Rank
1
Hinge Binder
83
TPSA
408
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-6.30
kcal/mol (molecular docking)
Docking Rank#3098 of 1,249
Consensus Score0.0943
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 Weight407.91 Da
TPSA82.6 A^2
HBD2
HBA7
SlogP4.19
Fsp30.412
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.674
SA Score2.98 (1=easy, 10=hard)
CNS MPO2.03 / 4.0
FormulaC17H19ClFN7S
Exact Mass407.1095
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC(C4CCCC4)CC3)C2)C1
Source Versionsv14,v15
Best Source Score0.6976
Best Source Rank#153
Hinge Binder Aminopyrazole DAD
InChIKeyOKDZOSJSJVDAMA-UHFFFAOYSA-N
Filter PassYes