BBP-27115 Yellow

Cc1cc(Nc2nc(N(C)c3c(F)cccc3F)nc(N3CC4COCC43)c2C2CC2)n[nH]1
0.487
Platform Score
2D Structure
BBP-27115
C23H25F2N7O | Exact mass: 453.2089
Key Metrics
-6.7
Vina (kcal/mol)
#2643
Docking Rank
1
Hinge Binder
82
TPSA
454
MW
2
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-6.74
kcal/mol (molecular docking)
Docking Rank#2643 of 1,249
Consensus Score0.1667
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 Weight453.50 Da
TPSA82.2 A^2
HBD2
HBA7
SlogP4.01
Fsp30.435
Rotatable Bonds6
Rings6 (3 aromatic)
QED0.584
SA Score4.15 (1=easy, 10=hard)
CNS MPO1.80 / 4.0
FormulaC23H25F2N7O
Exact Mass453.2089
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)C(C3CC3)C(C3CC4CCCC43)C2)CC1
Source Versionsv34
Best Source Score0.7508
Best Source Rank#410
Hinge Binder Aminopyrazole DAD
InChIKeyJXVREGSBMSJPRL-UHFFFAOYSA-N
Filter PassYes
Filter Notesrings=6,max_ring=6