BBP-18377 Red

Cc1cc(Nc2nc(-c3cccs3)nc3cc(N4CCN(C)CC4)ncc23)n[nH]1
0.345
Platform Score
2D Structure
BBP-18377
C20H22N8S | Exact mass: 406.1688
Key Metrics
-6.9
Vina (kcal/mol)
#2145
Docking Rank
1
Hinge Binder
86
TPSA
407
MW
2
HBD
3.3
SlogP
Display Controls
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PLK4 Docking Result
-6.93
kcal/mol (molecular docking)
Docking Rank#2145 of 1,249
Consensus Score0.1982
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Fail
hERG Risk pIC50 0.9 (low risk)
AMES MutagenicityPositive
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["AMES_positive", "hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight406.52 Da
TPSA85.9 A^2
HBD2
HBA8
SlogP3.28
Fsp30.300
Rotatable Bonds4
Rings5 (4 aromatic)
QED0.538
SA Score2.78 (1=easy, 10=hard)
CNS MPO2.45 / 4.0
FormulaC20H22N8S
Exact Mass406.1688
Classification
Scaffold (Murcko)C1CCC(C2CCC3C(CC4CCCC4)CC(C4CCCC4)CC3C2)CC1
Source Versionsv13
Best Source Score0.6063
Best Source Rank#171
Hinge Binder Aminopyrazole DAD
InChIKeyIUOWSMSMGKMJSQ-UHFFFAOYSA-N
Filter PassYes