BBP-21530 Yellow

Cc1cc(Nc2cc(C3CCN(Cc4cnc(C)s4)CC3)nc(N(C)C)n2)n[nH]1
0.445
Platform Score
2D Structure
BBP-21530
C20H28N8S | Exact mass: 412.2158
Key Metrics
-6.5
Vina (kcal/mol)
#2954
Docking Rank
1
Hinge Binder
86
TPSA
413
MW
2
HBD
3.5
SlogP
Display Controls
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PLK4 Docking Result
-6.52
kcal/mol (molecular docking)
Docking Rank#2954 of 1,249
Consensus Score0.1304
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorNon-inhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight412.57 Da
TPSA85.9 A^2
HBD2
HBA8
SlogP3.46
Fsp30.500
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.641
SA Score2.95 (1=easy, 10=hard)
CNS MPO2.32 / 4.0
FormulaC20H28N8S
Exact Mass412.2158
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)C1
Source Versionsv16
Best Source Score0.6495
Best Source Rank#733
Hinge Binder Aminopyrazole DAD
InChIKeyYKSPXPJTWXDOAY-UHFFFAOYSA-N
Filter PassYes