BBP-19944 Yellow

Cc1cc(Nc2cc(C3CCN(c4ccc(C(F)(F)F)cn4)CC3)ncn2)n[nH]1
0.440
Platform Score
2D Structure
BBP-19944
C19H20F3N7 | Exact mass: 403.1732
Key Metrics
-6.9
Vina (kcal/mol)
#2100
Docking Rank
1
Hinge Binder
83
TPSA
403
MW
2
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-6.95
kcal/mol (molecular docking)
Docking Rank#2100 of 1,249
Consensus Score0.2002
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 Weight403.41 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP4.05
Fsp30.368
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.684
SA Score2.77 (1=easy, 10=hard)
CNS MPO2.13 / 4.0
FormulaC19H20F3N7
Exact Mass403.1732
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv14
Best Source Score0.6285
Best Source Rank#879
Hinge Binder Aminopyrazole DAD
InChIKeyXZRBTINUURJKGF-UHFFFAOYSA-N
Filter PassYes