BBP-26986 Red

Cc1cc(Nc2nc(N(C)c3c(F)cccc3F)nc(N3CCCN(C)CC3)c2C2CC2)n[nH]1
0.377
Platform Score
2D Structure
BBP-26986
C24H30F2N8 | Exact mass: 468.2561
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
76
TPSA
469
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+ (penetrant)
ADMET Status Fail
hERG Risk pIC50 1.0 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hERG_risk", "hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight468.56 Da
TPSA76.2 A^2
HBD2
HBA7
SlogP4.32
Fsp30.458
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.558
SA Score3.11 (1=easy, 10=hard)
CNS MPO1.61 / 4.0
FormulaC24H30F2N8
Exact Mass468.2561
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)C(C3CC3)C(C3CCCCCC3)C2)CC1
Source Versionsv34
Best Source Score0.7650
Best Source Rank#251
Hinge Binder Aminopyrazole DAD
InChIKeyQMHHBSCNGUTVEP-UHFFFAOYSA-N
Filter PassYes