BBP-21460 Yellow

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(C(=O)c3cscn3)CC2)n1
0.437
Platform Score
2D Structure
BBP-21460
C19H22N6OS | Exact mass: 382.1576
Key Metrics
-6.3
Vina (kcal/mol)
#3089
Docking Rank
1
Hinge Binder
87
TPSA
382
MW
2
HBD
3.6
SlogP
Display Controls
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PLK4 Docking Result
-6.32
kcal/mol (molecular docking)
Docking Rank#3089 of 1,249
Consensus Score0.0981
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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight382.49 Da
TPSA86.8 A^2
HBD2
HBA6
SlogP3.64
Fsp30.368
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.719
SA Score2.86 (1=easy, 10=hard)
CNS MPO2.43 / 4.0
FormulaC19H22N6OS
Exact Mass382.1576
Classification
Scaffold (Murcko)CC(C1CCCC1)C1CCC(C2CCCC(CC3CCCC3)C2)CC1
Source Versionsv16
Best Source Score0.6638
Best Source Rank#654
Hinge Binder Aminopyrazole DAD
InChIKeyCHMAGMOPOGZJDW-UHFFFAOYSA-N
Filter PassYes