BBP-00752 Yellow

Cc1cc(Nc2ncnc(N(C)c3c(F)cc(C4(C)C=CSC4)cc3F)n2)n[nH]1
0.415
Platform Score
2D Structure
BBP-00752
C19H19F2N7S | Exact mass: 415.1391
Key Metrics
-6.7
Vina (kcal/mol)
#2723
Docking Rank
1
Hinge Binder
83
TPSA
415
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-6.69
kcal/mol (molecular docking)
Docking Rank#2723 of 1,249
Consensus Score0.1577
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 Weight415.47 Da
TPSA82.6 A^2
HBD2
HBA7
SlogP4.21
Fsp30.263
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.646
SA Score4.09 (1=easy, 10=hard)
CNS MPO1.97 / 4.0
FormulaC19H19F2N7S
Exact Mass415.1391
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(CC3CCC(C4CCCC4)CC3)C2)C1
Source Versionsv13
Best Source Score0.8315
Best Source Rank#752
Hinge Binder Aminopyrazole DAD
InChIKeyFAOIKJYKSWWXLU-UHFFFAOYSA-N
Filter PassYes