BBP-20520 Yellow

Cc1cc(Nc2ncc(Cl)c(N3CCC(C)(c4nc(C)c(C)s4)C3)n2)n[nH]1
0.446
Platform Score
2D Structure
BBP-20520
C18H22ClN7S | Exact mass: 403.1346
Key Metrics
-7.2
Vina (kcal/mol)
#1187
Docking Rank
1
Hinge Binder
83
TPSA
404
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-7.24
kcal/mol (molecular docking)
Docking Rank#1187 of 1,249
Consensus Score0.2489
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 Weight403.94 Da
TPSA82.6 A^2
HBD2
HBA7
SlogP4.15
Fsp30.444
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.680
SA Score3.66 (1=easy, 10=hard)
CNS MPO2.08 / 4.0
FormulaC18H22ClN7S
Exact Mass403.1346
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC(C4CCCC4)C3)C2)C1
Source Versionsv15
Best Source Score0.6545
Best Source Rank#613
Hinge Binder Aminopyrazole DAD
InChIKeyCGABRGCTDXVMKE-UHFFFAOYSA-N
Filter PassYes