BBP-07549 Yellow

Cc1cc(Nc2nc(N(C)c3c(F)cc(C4COCCO4)cc3F)ncc2Cl)n[nH]1
0.401
Platform Score
2D Structure
BBP-07549
C19H19ClF2N6O2 | Exact mass: 436.1226
Key Metrics
-6.4
Vina (kcal/mol)
#3039
Docking Rank
1
Hinge Binder
88
TPSA
437
MW
2
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-6.41
kcal/mol (molecular docking)
Docking Rank#3039 of 1,249
Consensus Score0.1118
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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight436.85 Da
TPSA88.2 A^2
HBD2
HBA7
SlogP4.04
Fsp30.316
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.624
SA Score3.65 (1=easy, 10=hard)
CNS MPO1.83 / 4.0
FormulaC19H19ClF2N6O2
Exact Mass436.1226
Classification
Scaffold (Murcko)C1CCC(C2CCC(CC3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv21,v22
Best Source Score0.8405
Best Source Rank#725
Hinge Binder Aminopyrazole DAD
InChIKeyJEOFZRGLAZQOSQ-UHFFFAOYSA-N
Filter PassYes