BBP-21578 Yellow

COc1c(F)cccc1C(=O)N1CCC(c2nccc(Nc3cc(C)[nH]n3)c2C)CC1
0.431
Platform Score
2D Structure
BBP-21578
C23H26FN5O2 | Exact mass: 423.2071
Key Metrics
-6.3
Vina (kcal/mol)
#3111
Docking Rank
1
Hinge Binder
83
TPSA
423
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-6.26
kcal/mol (molecular docking)
Docking Rank#3111 of 1,249
Consensus Score0.0874
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight423.49 Da
TPSA83.1 A^2
HBD2
HBA5
SlogP4.33
Fsp30.348
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.638
SA Score2.72 (1=easy, 10=hard)
CNS MPO1.84 / 4.0
FormulaC23H26FN5O2
Exact Mass423.2071
Classification
Scaffold (Murcko)CC(C1CCCCC1)C1CCC(C2CCCC(CC3CCCC3)C2)CC1
Source Versionsv16
Best Source Score0.6417
Best Source Rank#785
Hinge Binder Aminopyrazole DAD
InChIKeyFCCCTJNKVSIRKH-UHFFFAOYSA-N
Filter PassYes