BBP-20492 Green

Cc1cc(Nc2ncc(F)c(N3CCC(c4nc5c(s4)CCCC5)CC3)n2)n[nH]1
0.501
Platform Score
2D Structure
BBP-20492
C20H24FN7S | Exact mass: 413.1798
Key Metrics
-7.7
Vina (kcal/mol)
#319
Docking Rank
1
Hinge Binder
83
TPSA
414
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-7.66
kcal/mol (molecular docking)
Docking Rank#319 of 1,249
Consensus Score0.3169
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", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight413.53 Da
TPSA82.6 A^2
HBD2
HBA7
SlogP4.11
Fsp30.500
Rotatable Bonds4
Rings5 (3 aromatic)
QED0.670
SA Score2.91 (1=easy, 10=hard)
CNS MPO2.03 / 4.0
FormulaC20H24FN7S
Exact Mass413.1798
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC(C4CC5CCCCC5C4)CC3)C2)C1
Source Versionsv15
Best Source Score0.6599
Best Source Rank#582
Hinge Binder Aminopyrazole DAD
InChIKeyHMAHCKWIWOQIGT-UHFFFAOYSA-N
Filter PassYes