BBP-18751 Yellow

CCc1cc(Nc2nc(-c3cccnc3)nc3cc(N4CCN(C)CC4)ccc23)n[nH]1
0.444
Platform Score
2D Structure
BBP-18751
C23H26N8 | Exact mass: 414.228
Key Metrics
-6.6
Vina (kcal/mol)
#2794
Docking Rank
1
Hinge Binder
86
TPSA
415
MW
2
HBD
3.5
SlogP
Display Controls
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PLK4 Docking Result
-6.64
kcal/mol (molecular docking)
Docking Rank#2794 of 1,249
Consensus Score0.1507
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", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight414.52 Da
TPSA85.9 A^2
HBD2
HBA7
SlogP3.47
Fsp30.304
Rotatable Bonds5
Rings5 (4 aromatic)
QED0.517
SA Score2.65 (1=easy, 10=hard)
CNS MPO2.30 / 4.0
FormulaC23H26N8
Exact Mass414.228
Classification
Scaffold (Murcko)C1CCC(C2CCC3C(CC4CCCC4)CC(C4CCCCC4)CC3C2)CC1
Source Versionsv13
Best Source Score0.5354
Best Source Rank#598
Hinge Binder Aminopyrazole DAD
InChIKeyUSTYEZGHWLXPAN-UHFFFAOYSA-N
Filter PassYes