BBP-21273 Green

Cc1cc(C)nc(C(=O)N2CCC(c3cc(F)c(C)c(Nc4cc(C)[nH]n4)n3)CC2)c1
0.502
Platform Score
2D Structure
BBP-21273
C23H27FN6O | Exact mass: 422.223
Key Metrics
-8.9
Vina (kcal/mol)
#33
Docking Rank
1
Hinge Binder
87
TPSA
423
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-8.93
kcal/mol (molecular docking)
Docking Rank#33 of 1,249
Consensus Score0.5238
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 Weight422.51 Da
TPSA86.8 A^2
HBD2
HBA5
SlogP4.34
Fsp30.391
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.653
SA Score2.91 (1=easy, 10=hard)
CNS MPO1.80 / 4.0
FormulaC23H27FN6O
Exact Mass422.223
Classification
Scaffold (Murcko)CC(C1CCCCC1)C1CCC(C2CCCC(CC3CCCC3)C2)CC1
Source Versionsv16
Best Source Score0.6894
Best Source Rank#452
Hinge Binder Aminopyrazole DAD
InChIKeySBCYEKMTIZRRIJ-UHFFFAOYSA-N
Filter PassYes