BBP-20530 Yellow

Cc1cc(Nc2cc(C3CCN(Cc4nc(C)c(C)s4)CC3)n(C)n2)n[nH]1
0.523
Platform Score
2D Structure
BBP-20530
C19H27N7S | Exact mass: 385.2049
Key Metrics
-6.1
Vina (kcal/mol)
#3137
Docking Rank
1
Hinge Binder
75
TPSA
386
MW
2
HBD
3.6
SlogP
Display Controls
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PLK4 Docking Result
-6.14
kcal/mol (molecular docking)
Docking Rank#3137 of 1,249
Consensus Score0.0691
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorNon-inhibitor
HepatotoxicityNegative
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight385.54 Da
TPSA74.7 A^2
HBD2
HBA7
SlogP3.65
Fsp30.526
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.701
SA Score2.99 (1=easy, 10=hard)
CNS MPO2.56 / 4.0
FormulaC19H27N7S
Exact Mass385.2049
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCC(CC4CCCC4)C3)CC2)C1
Source Versionsv15
Best Source Score0.6532
Best Source Rank#624
Hinge Binder Aminopyrazole DAD
InChIKeyDLBADCMBPVFSBO-UHFFFAOYSA-N
Filter PassYes