BBP-27191 Yellow

Cc1[nH]nc(Nc2cc(N3CCOCC3)nc(N(C)c3c(F)cc(C4CC4)cc3F)n2)c1C
0.415
Platform Score
2D Structure
BBP-27191
C23H27F2N7O | Exact mass: 455.2245
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
82
TPSA
456
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
N/A
kcal/mol (molecular docking)
Docking Rank#- of 1,249
Consensus Score-
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 Weight455.51 Da
TPSA82.2 A^2
HBD2
HBA7
SlogP4.32
Fsp30.435
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.573
SA Score3.13 (1=easy, 10=hard)
CNS MPO1.63 / 4.0
FormulaC23H27F2N7O
Exact Mass455.2245
Classification
Scaffold (Murcko)C1CCC(C2CC(CC3CCCC3)CC(CC3CCC(C4CC4)CC3)C2)CC1
Source Versionsv34
Best Source Score0.7417
Best Source Rank#498
Hinge Binder Aminopyrazole DAD
InChIKeyAZEBMJIJLSOBNI-UHFFFAOYSA-N
Filter PassYes