BBP-22599 Green

Cc1cc(F)c(N(C)c2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)c(F)c1
0.503
Platform Score
2D Structure
BBP-22599
C21H26F2N8 | Exact mass: 428.2248
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
76
TPSA
428
MW
2
HBD
3.4
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 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 Weight428.49 Da
TPSA76.2 A^2
HBD2
HBA7
SlogP3.36
Fsp30.381
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.645
SA Score2.96 (1=easy, 10=hard)
CNS MPO2.38 / 4.0
FormulaC21H26F2N8
Exact Mass428.2248
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv18
Best Source Score0.7809
Best Source Rank#67
Hinge Binder Aminopyrazole DAD
InChIKeyFHTJTBYXBOJXDN-UHFFFAOYSA-N
Filter PassYes