BBP-07040 Yellow

Cc1cc(Nc2nc(N(C)c3c(F)cc(C4CCN(C)C4)cc3F)ncc2Cl)n[nH]1
0.504
Platform Score
2D Structure
BBP-07040
C20H22ClF2N7 | Exact mass: 433.1593
Key Metrics
-6.7
Vina (kcal/mol)
#2696
Docking Rank
1
Hinge Binder
73
TPSA
434
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-6.70
kcal/mol (molecular docking)
Docking Rank#2696 of 1,249
Consensus Score0.1603
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (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 Weight433.89 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.37
Fsp30.350
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.622
SA Score3.53 (1=easy, 10=hard)
CNS MPO1.88 / 4.0
FormulaC20H22ClF2N7
Exact Mass433.1593
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(CC3CCC(C4CCCC4)CC3)C2)C1
Source Versionsv21,v38
Best Source Score0.8839
Best Source Rank#60
Hinge Binder Aminopyrazole DAD
InChIKeyLVJFJIASJKIGCK-UHFFFAOYSA-N
Filter PassYes