BBP-21770 Yellow

Cc1cc(Nc2nccc(N3CCc4ccc(C5CCNCC5)cc4C3)n2)n[nH]1
0.495
Platform Score
2D Structure
BBP-21770
C22H27N7 | Exact mass: 389.2328
Key Metrics
-7.5
Vina (kcal/mol)
#528
Docking Rank
1
Hinge Binder
82
TPSA
390
MW
3
HBD
3.3
SlogP
Display Controls
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PLK4 Docking Result
-7.51
kcal/mol (molecular docking)
Docking Rank#528 of 1,249
Consensus Score0.2930
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 Weight389.51 Da
TPSA81.8 A^2
HBD3
HBA6
SlogP3.28
Fsp30.409
Rotatable Bonds4
Rings5 (3 aromatic)
QED0.635
SA Score2.81 (1=easy, 10=hard)
CNS MPO2.29 / 4.0
FormulaC22H27N7
Exact Mass389.2328
Classification
Scaffold (Murcko)C1CCC(C2CCC3CCC(C4CCCC(CC5CCCC5)C4)CC3C2)CC1
Source Versionsv16
Best Source Score0.6031
Best Source Rank#984
Hinge Binder Aminopyrazole DAD
InChIKeyJJALLXZQYNDUID-UHFFFAOYSA-N
Filter PassYes