BBP-20801 Yellow

Cc1cc(Nc2cc(C3CCCN(C)C3)nc(-c3ccc(CO)cc3)n2)n[nH]1
0.441
Platform Score
2D Structure
BBP-20801
C21H26N6O | Exact mass: 378.2168
Key Metrics
-6.8
Vina (kcal/mol)
#2411
Docking Rank
1
Hinge Binder
90
TPSA
378
MW
3
HBD
3.2
SlogP
Display Controls
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PLK4 Docking Result
-6.84
kcal/mol (molecular docking)
Docking Rank#2411 of 1,249
Consensus Score0.1824
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 Weight378.48 Da
TPSA90.0 A^2
HBD3
HBA6
SlogP3.22
Fsp30.381
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.632
SA Score3.09 (1=easy, 10=hard)
CNS MPO2.30 / 4.0
FormulaC21H26N6O
Exact Mass378.2168
Classification
Scaffold (Murcko)C1CCC(C2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv15
Best Source Score0.5915
Best Source Rank#910
Hinge Binder Aminopyrazole DAD
InChIKeyUNQAWCQYJPCZDX-UHFFFAOYSA-N
Filter PassYes