BBP-21708 Yellow

Cc1nc(-c2cc(Nc3cc(C)[nH]n3)cc(C3CCN(C)CC3)c2)c2c(n1)c(C)nn2C
0.486
Platform Score
2D Structure
BBP-21708
C24H30N8 | Exact mass: 430.2593
Key Metrics
-7.1
Vina (kcal/mol)
#1728
Docking Rank
1
Hinge Binder
88
TPSA
431
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-7.08
kcal/mol (molecular docking)
Docking Rank#1728 of 1,249
Consensus Score0.2218
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
HepatotoxicityPositive
Flags: ["hepatotox_positive", "P-gp_substrate"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight430.56 Da
TPSA87.5 A^2
HBD2
HBA7
SlogP4.23
Fsp30.417
Rotatable Bonds4
Rings5 (4 aromatic)
QED0.504
SA Score2.98 (1=easy, 10=hard)
CNS MPO1.79 / 4.0
FormulaC24H30N8
Exact Mass430.2593
Classification
Scaffold (Murcko)C1CCC(C2CC(CC3CCCC3)CC(C3CCCC4CCCC43)C2)CC1
Source Versionsv16
Best Source Score0.6159
Best Source Rank#919
Hinge Binder Aminopyrazole DAD
InChIKeyHPILJYMPXSQUPQ-UHFFFAOYSA-N
Filter PassYes