BBP-21653 Yellow

Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ncc(Cl)cc3Cl)n2)n[nH]1
0.419
Platform Score
2D Structure
BBP-21653
C18H20Cl2N8S | Exact mass: 450.0909
Key Metrics
-6.6
Vina (kcal/mol)
#2903
Docking Rank
1
Hinge Binder
86
TPSA
451
MW
2
HBD
3.9
SlogP
Display Controls
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PLK4 Docking Result
-6.56
kcal/mol (molecular docking)
Docking Rank#2903 of 1,249
Consensus Score0.1376
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (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 Weight451.39 Da
TPSA85.9 A^2
HBD2
HBA8
SlogP3.86
Fsp30.333
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.566
SA Score2.86 (1=easy, 10=hard)
CNS MPO1.84 / 4.0
FormulaC18H20Cl2N8S
Exact Mass450.0909
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv16
Best Source Score0.6256
Best Source Rank#862
Hinge Binder Aminopyrazole DAD
InChIKeyWDMKFPRLVXJBEX-UHFFFAOYSA-N
Filter PassYes