BBP-21447 Yellow

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(C(=O)c3ccsc3)CC2)n1
0.512
Platform Score
2D Structure
BBP-21447
C20H23N5OS | Exact mass: 381.1623
Key Metrics
-6.4
Vina (kcal/mol)
#3023
Docking Rank
1
Hinge Binder
74
TPSA
382
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-6.43
kcal/mol (molecular docking)
Docking Rank#3023 of 1,249
Consensus Score0.1160
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 Weight381.51 Da
TPSA73.9 A^2
HBD2
HBA5
SlogP4.25
Fsp30.350
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.709
SA Score2.73 (1=easy, 10=hard)
CNS MPO2.30 / 4.0
FormulaC20H23N5OS
Exact Mass381.1623
Classification
Scaffold (Murcko)CC(C1CCCC1)C1CCC(C2CCCC(CC3CCCC3)C2)CC1
Source Versionsv16
Best Source Score0.6649
Best Source Rank#641
Hinge Binder Aminopyrazole DAD
InChIKeyUABJOWRBUYUBQV-UHFFFAOYSA-N
Filter PassYes