BBP-17489 Green

Cc1cc(Nc2cc(C3CC3)[nH]n2)sc1C(=O)N1CCCN(C2CCC2)CC1
0.605
Platform Score
2D Structure
BBP-17489
C21H29N5OS | Exact mass: 399.2093
Key Metrics
-9.4
Vina (kcal/mol)
#32
Docking Rank
1
Hinge Binder
64
TPSA
400
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-9.36
kcal/mol (molecular docking)
Docking Rank#32 of 1,249
Consensus Score0.5950
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
HepatotoxicityPositive
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight399.56 Da
TPSA64.3 A^2
HBD2
HBA5
SlogP4.10
Fsp30.619
Rotatable Bonds5
Rings5 (2 aromatic)
QED0.794
SA Score2.79 (1=easy, 10=hard)
CNS MPO2.36 / 4.0
FormulaC21H29N5OS
Exact Mass399.2093
Classification
Scaffold (Murcko)CC(C1CCCC(C2CCC2)CC1)C1CCC(CC2CCC(C3CC3)C2)C1
Source Versionsv12
Best Source Score0.5386
Best Source Rank#249
Hinge Binder Aminopyrazole DAD
InChIKeyABSYGQQBZKOOJY-UHFFFAOYSA-N
Filter PassYes