BBP-19994 Yellow

Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(N(C)Cc2csc(C)n2)n1
0.440
Platform Score
2D Structure
BBP-19994
C17H21N7S | Exact mass: 355.1579
Key Metrics
-6.4
Vina (kcal/mol)
#3069
Docking Rank
1
Hinge Binder
83
TPSA
355
MW
2
HBD
3.5
SlogP
Display Controls
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PLK4 Docking Result
-6.36
kcal/mol (molecular docking)
Docking Rank#3069 of 1,249
Consensus Score0.1048
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.5 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight355.47 Da
TPSA82.6 A^2
HBD2
HBA7
SlogP3.53
Fsp30.412
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.704
SA Score2.89 (1=easy, 10=hard)
CNS MPO2.70 / 4.0
FormulaC17H21N7S
Exact Mass355.1579
Classification
Scaffold (Murcko)C1CCC(CCC2CCCC(CC3CCC(C4CC4)C3)C2)C1
Source Versionsv14
Best Source Score0.6227
Best Source Rank#939
Hinge Binder Aminopyrazole DAD
InChIKeyFTJHMWHSLGWSEZ-UHFFFAOYSA-N
Filter PassYes