BBP-21706 Yellow

Cc1cc(Nc2cc(C3CC3)[nH]c(=Nc3ccc(C4CCN(C)CC4)cc3)n2)n[nH]1
0.432
Platform Score
2D Structure
BBP-21706
C23H29N7 | Exact mass: 403.2484
Key Metrics
-6.5
Vina (kcal/mol)
#2940
Docking Rank
1
Hinge Binder
85
TPSA
404
MW
3
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-6.53
kcal/mol (molecular docking)
Docking Rank#2940 of 1,249
Consensus Score0.1329
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"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight403.53 Da
TPSA85.0 A^2
HBD3
HBA5
SlogP4.10
Fsp30.435
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.599
SA Score3.11 (1=easy, 10=hard)
CNS MPO1.74 / 4.0
FormulaC23H29N7
Exact Mass403.2484
Classification
Scaffold (Murcko)C1CCC(C2CCC(CC3CC(CC4CCCC4)CC(C4CC4)C3)CC2)CC1
Source Versionsv16
Best Source Score0.6162
Best Source Rank#917
Hinge Binder Aminopyrazole DAD
InChIKeyVLXKOZBLLASPSD-UHFFFAOYSA-N
Filter PassYes