BBP-26779 Yellow

Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(N(C)c2c(F)cc(N3CCCNCC3)cc2F)n1
0.439
Platform Score
2D Structure
BBP-26779
C23H28F2N8 | Exact mass: 454.2405
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
85
TPSA
455
MW
3
HBD
4.0
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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight454.53 Da
TPSA85.0 A^2
HBD3
HBA7
SlogP3.98
Fsp30.435
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.520
SA Score3.13 (1=easy, 10=hard)
CNS MPO1.44 / 4.0
FormulaC23H28F2N8
Exact Mass454.2405
Classification
Scaffold (Murcko)C1CCCC(C2CCC(CC3CCCC(CC4CCC(C5CC5)C4)C3)CC2)CC1
Source Versionsv33
Best Source Score0.7028
Best Source Rank#979
Hinge Binder Aminopyrazole DAD
InChIKeyIKELKKCCPXYUKQ-UHFFFAOYSA-N
Filter PassYes