BBP-21745 Yellow

Cc1cc(Nc2cccc(C3CCN(Cc4nccs4)CC3)c2)n[nH]1
0.535
Platform Score
2D Structure
BBP-21745
C19H23N5S | Exact mass: 353.1674
Key Metrics
-6.9
Vina (kcal/mol)
#2122
Docking Rank
1
Hinge Binder
57
TPSA
354
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-6.94
kcal/mol (molecular docking)
Docking Rank#2122 of 1,249
Consensus Score0.1994
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityNegative
Flags: ["P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight353.50 Da
TPSA56.8 A^2
HBD2
HBA5
SlogP4.30
Fsp30.368
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.718
SA Score2.50 (1=easy, 10=hard)
CNS MPO2.64 / 4.0
FormulaC19H23N5S
Exact Mass353.1674
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)C1
Source Versionsv16
Best Source Score0.6089
Best Source Rank#958
Hinge Binder Aminopyrazole DAD
InChIKeyJCQKJKHUAKVDEM-UHFFFAOYSA-N
Filter PassYes