BBP-18338 Yellow

Cc1cc(Nc2cc(C3CC3)[nH]n2)cc(-c2ccnc(N3CCN(C)CC3)n2)c1
0.546
Platform Score
2D Structure
BBP-18338
C22H27N7 | Exact mass: 389.2328
Key Metrics
-7.1
Vina (kcal/mol)
#1638
Docking Rank
1
Hinge Binder
73
TPSA
390
MW
2
HBD
3.5
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-7.11
kcal/mol (molecular docking)
Docking Rank#1638 of 1,249
Consensus Score0.2268
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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight389.51 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.55
Fsp30.409
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.695
SA Score2.62 (1=easy, 10=hard)
CNS MPO2.60 / 4.0
FormulaC22H27N7
Exact Mass389.2328
Classification
Scaffold (Murcko)C1CCC(C2CCCC(C3CCCC(CC4CCC(C5CC5)C4)C3)C2)CC1
Source Versionsv13,v14
Best Source Score0.6246
Best Source Rank#120
Hinge Binder Aminopyrazole DAD
InChIKeyDZYYOORUPKQBCB-UHFFFAOYSA-N
Filter PassYes