BBP-20869 Red

Cc1cc(Nc2cc(N3CCN(C)CC3)nc(-c3ccc(C(F)(F)F)cc3)n2)n[nH]1
0.405
Platform Score
2D Structure
BBP-20869
C20H22F3N7 | Exact mass: 417.1889
Key Metrics
-7.1
Vina (kcal/mol)
#1771
Docking Rank
1
Hinge Binder
73
TPSA
417
MW
2
HBD
3.7
SlogP
Display Controls
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PLK4 Docking Result
-7.06
kcal/mol (molecular docking)
Docking Rank#1771 of 1,249
Consensus Score0.2195
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Fail
hERG Risk pIC50 1.0 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hERG_risk", "hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight417.44 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.69
Fsp30.350
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.675
SA Score2.55 (1=easy, 10=hard)
CNS MPO2.33 / 4.0
FormulaC20H22F3N7
Exact Mass417.1889
Classification
Scaffold (Murcko)C1CCC(C2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv15
Best Source Score0.5750
Best Source Rank#981
Hinge Binder Aminopyrazole DAD
InChIKeySNYQAQFHKIRKMV-UHFFFAOYSA-N
Filter PassYes