BBP-21835 Yellow

Cc1cc(Nc2cc(C3CC3)nc(N(C)c3c(F)cnc(Cl)c3F)n2)n[nH]1
0.432
Platform Score
2D Structure
BBP-21835
C17H16ClF2N7 | Exact mass: 391.1124
Key Metrics
-7.2
Vina (kcal/mol)
#1190
Docking Rank
1
Hinge Binder
83
TPSA
392
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-7.24
kcal/mol (molecular docking)
Docking Rank#1190 of 1,249
Consensus Score0.2489
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.5 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight391.81 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP4.22
Fsp30.294
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.633
SA Score3.28 (1=easy, 10=hard)
CNS MPO2.13 / 4.0
FormulaC17H16ClF2N7
Exact Mass391.1124
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CC3)C2)CC1
Source Versionsv17,v18
Best Source Score0.7657
Best Source Rank#59
Hinge Binder Aminopyrazole DAD
InChIKeyOCYDYMCZNCFACR-UHFFFAOYSA-N
Filter PassYes