BBP-21576 Yellow

Cc1cc(Nc2cc(C3CC(=O)N(c4cc(F)ncc4F)C3)ccc2F)n[nH]1
0.563
Platform Score
2D Structure
BBP-21576
C19H16F3N5O | Exact mass: 387.1307
Key Metrics
-7.0
Vina (kcal/mol)
#1944
Docking Rank
1
Hinge Binder
74
TPSA
387
MW
2
HBD
3.8
SlogP
Display Controls
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PLK4 Docking Result
-7.01
kcal/mol (molecular docking)
Docking Rank#1944 of 1,249
Consensus Score0.2100
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.6 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight387.37 Da
TPSA73.9 A^2
HBD2
HBA4
SlogP3.79
Fsp30.211
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.668
SA Score3.33 (1=easy, 10=hard)
CNS MPO2.48 / 4.0
FormulaC19H16F3N5O
Exact Mass387.1307
Classification
Scaffold (Murcko)CC1CC(C2CCCC(CC3CCCC3)C2)CC1C1CCCCC1
Source Versionsv16
Best Source Score0.6421
Best Source Rank#783
Hinge Binder Aminopyrazole DAD
InChIKeyDTEWHOCTEJDDPR-UHFFFAOYSA-N
Filter PassYes