BBP-21629 Yellow

Cc1cc(Nc2cc(C3CCN(Cc4ccc(C)o4)CC3)nc(N(C)C)n2)n[nH]1
0.436
Platform Score
2D Structure
BBP-21629
C21H29N7O | Exact mass: 395.2434
Key Metrics
-6.3
Vina (kcal/mol)
#3102
Docking Rank
1
Hinge Binder
86
TPSA
396
MW
2
HBD
3.6
SlogP
Display Controls
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PLK4 Docking Result
-6.28
kcal/mol (molecular docking)
Docking Rank#3102 of 1,249
Consensus Score0.0914
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 InhibitorNon-inhibitor
HepatotoxicityNegative
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight395.51 Da
TPSA86.1 A^2
HBD2
HBA7
SlogP3.60
Fsp30.476
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.659
SA Score2.83 (1=easy, 10=hard)
CNS MPO2.37 / 4.0
FormulaC21H29N7O
Exact Mass395.2434
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)C1
Source Versionsv16
Best Source Score0.6315
Best Source Rank#837
Hinge Binder Aminopyrazole DAD
InChIKeyQJOPNVPCRZZQRK-UHFFFAOYSA-N
Filter PassYes