BBP-19840 Yellow

Cc1cc(Nc2csc(C3CCCN(C(=O)c4csc(C)n4)C3)c2)n[nH]1
0.537
Platform Score
2D Structure
BBP-19840
C18H21N5OS2 | Exact mass: 387.1188
Key Metrics
-6.9
Vina (kcal/mol)
#2335
Docking Rank
1
Hinge Binder
74
TPSA
388
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-6.87
kcal/mol (molecular docking)
Docking Rank#2335 of 1,249
Consensus Score0.1879
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (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 Weight387.53 Da
TPSA73.9 A^2
HBD2
HBA6
SlogP4.31
Fsp30.389
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.700
SA Score3.38 (1=easy, 10=hard)
CNS MPO2.23 / 4.0
FormulaC18H21N5OS2
Exact Mass387.1188
Classification
Scaffold (Murcko)CC(C1CCCC1)C1CCCC(C2CCC(CC3CCCC3)C2)C1
Source Versionsv14
Best Source Score0.6372
Best Source Rank#761
Hinge Binder Aminopyrazole DAD
InChIKeyLVMYOMJLFRFUDY-UHFFFAOYSA-N
Filter PassYes