BBP-19495 Yellow

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CN(c3cc(C)nc(C4CC4)n3)C3CC23)n1
0.487
Platform Score
2D Structure
BBP-19495
C23H27N7 | Exact mass: 401.2328
Key Metrics
-7.0
Vina (kcal/mol)
#2024
Docking Rank
1
Hinge Binder
83
TPSA
402
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-6.97
kcal/mol (molecular docking)
Docking Rank#2024 of 1,249
Consensus Score0.2048
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 Weight401.52 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP4.13
Fsp30.478
Rotatable Bonds5
Rings6 (3 aromatic)
QED0.669
SA Score4.17 (1=easy, 10=hard)
CNS MPO2.10 / 4.0
FormulaC23H27N7
Exact Mass401.2328
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CC(C4CCCC(C5CC5)C4)C4CC34)C2)C1
Source Versionsv14
Best Source Score0.6731
Best Source Rank#375
Hinge Binder Aminopyrazole DAD
InChIKeyZJUXKMDHFNPTLE-UHFFFAOYSA-N
Filter PassYes
Filter Notesrings=6,max_ring=6