BBP-21575 Yellow

CCCc1nnc(N2CCC(c3cc(Nc4cc(C)[nH]n4)cc(C)n3)C2)s1
0.448
Platform Score
2D Structure
BBP-21575
C19H25N7S | Exact mass: 383.1892
Key Metrics
-6.4
Vina (kcal/mol)
#3016
Docking Rank
1
Hinge Binder
83
TPSA
384
MW
2
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-6.44
kcal/mol (molecular docking)
Docking Rank#3016 of 1,249
Consensus Score0.1177
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.6 (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 Weight383.53 Da
TPSA82.6 A^2
HBD2
HBA7
SlogP3.96
Fsp30.474
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.670
SA Score3.38 (1=easy, 10=hard)
CNS MPO2.32 / 4.0
FormulaC19H25N7S
Exact Mass383.1892
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC(C4CCCC4)C3)C2)C1
Source Versionsv16
Best Source Score0.6424
Best Source Rank#781
Hinge Binder Aminopyrazole DAD
InChIKeyNPSJGSRSPXQZHJ-UHFFFAOYSA-N
Filter PassYes