BBP-22703 Yellow

Cc1cc(F)c(N(C)c2nc(Nc3cc(C)[nH]n3)cc(N3CCOCC3)n2)c(F)c1
0.426
Platform Score
2D Structure
BBP-22703
C20H23F2N7O | Exact mass: 415.1932
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
82
TPSA
415
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- (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 Weight415.45 Da
TPSA82.2 A^2
HBD2
HBA7
SlogP3.44
Fsp30.350
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.661
SA Score2.97 (1=easy, 10=hard)
CNS MPO2.35 / 4.0
FormulaC20H23F2N7O
Exact Mass415.1932
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv18,v33
Best Source Score0.7623
Best Source Rank#209
Hinge Binder Aminopyrazole DAD
InChIKeyDHCKCRSHMJEDKB-UHFFFAOYSA-N
Filter PassYes