BBP-20767 Yellow

Cc1cc(Nc2cc(C3CCN(Cc4cnn(C)c4)CC3)ncn2)n[nH]1
0.442
Platform Score
2D Structure
BBP-20767
C18H24N8 | Exact mass: 352.2124
Key Metrics
-6.4
Vina (kcal/mol)
#3049
Docking Rank
1
Hinge Binder
88
TPSA
352
MW
2
HBD
2.4
SlogP
Display Controls
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PLK4 Docking Result
-6.39
kcal/mol (molecular docking)
Docking Rank#3049 of 1,249
Consensus Score0.1097
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.7 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorNon-inhibitor
HepatotoxicityNegative
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight352.45 Da
TPSA87.5 A^2
HBD2
HBA7
SlogP2.37
Fsp30.444
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.733
SA Score2.77 (1=easy, 10=hard)
CNS MPO2.91 / 4.0
FormulaC18H24N8
Exact Mass352.2124
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)C1
Source Versionsv15
Best Source Score0.5991
Best Source Rank#876
Hinge Binder Aminopyrazole DAD
InChIKeyNOBQJVHSPRRPHF-UHFFFAOYSA-N
Filter PassYes