BBP-17298 Yellow

Cc1cc(Nc2cc(C3CC3)[nH]n2)cc(-c2ccnc(N3CCN(C)CC3)n2)n1
0.485
Platform Score
2D Structure
BBP-17298
C21H26N8 | Exact mass: 390.228
Key Metrics
-6.9
Vina (kcal/mol)
#2127
Docking Rank
1
Hinge Binder
86
TPSA
390
MW
2
HBD
2.9
SlogP
Display Controls
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PLK4 Docking Result
-6.94
kcal/mol (molecular docking)
Docking Rank#2127 of 1,249
Consensus Score0.1991
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 Weight390.50 Da
TPSA85.9 A^2
HBD2
HBA7
SlogP2.94
Fsp30.429
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.693
SA Score2.76 (1=easy, 10=hard)
CNS MPO2.71 / 4.0
FormulaC21H26N8
Exact Mass390.228
Classification
Scaffold (Murcko)C1CCC(C2CCCC(C3CCCC(CC4CCC(C5CC5)C4)C3)C2)CC1
Source Versionsv12,v13
Best Source Score0.6121
Best Source Rank#28
Hinge Binder Aminopyrazole DAD
InChIKeyKQVMPSDJCOEMQM-UHFFFAOYSA-N
Filter PassYes