BBP-20528 Red

Cc1cc(Nc2cc(C3CCCO3)nc(-c3cc(F)ccc3F)n2)n[nH]1
0.387
Platform Score
2D Structure
BBP-20528
C18H17F2N5O | Exact mass: 357.1401
Key Metrics
-7.3
Vina (kcal/mol)
#1001
Docking Rank
1
Hinge Binder
76
TPSA
357
MW
2
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-7.31
kcal/mol (molecular docking)
Docking Rank#1001 of 1,249
Consensus Score0.2595
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Fail
hERG Risk pIC50 0.8 (low risk)
AMES MutagenicityPositive
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["AMES_positive", "hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight357.36 Da
TPSA75.7 A^2
HBD2
HBA5
SlogP4.05
Fsp30.278
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.737
SA Score3.23 (1=easy, 10=hard)
CNS MPO2.53 / 4.0
FormulaC18H17F2N5O
Exact Mass357.1401
Classification
Scaffold (Murcko)C1CCC(C2CC(CC3CCCC3)CC(C3CCCC3)C2)CC1
Source Versionsv15
Best Source Score0.6535
Best Source Rank#622
Hinge Binder Aminopyrazole DAD
InChIKeyRDBSPVCFQDYGDL-UHFFFAOYSA-N
Filter PassYes