BBP-21565 Yellow

Cc1cc(Nc2cc(C3CCN(Cc4ccc(C)s4)CC3)nc(N(C)C)n2)n[nH]1
0.494
Platform Score
2D Structure
BBP-21565
C21H29N7S | Exact mass: 411.2205
Key Metrics
-6.4
Vina (kcal/mol)
#3050
Docking Rank
1
Hinge Binder
73
TPSA
412
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-6.39
kcal/mol (molecular docking)
Docking Rank#3050 of 1,249
Consensus Score0.1093
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight411.58 Da
TPSA73.0 A^2
HBD2
HBA7
SlogP4.07
Fsp30.476
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.637
SA Score2.86 (1=easy, 10=hard)
CNS MPO2.19 / 4.0
FormulaC21H29N7S
Exact Mass411.2205
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)C1
Source Versionsv16
Best Source Score0.6438
Best Source Rank#770
Hinge Binder Aminopyrazole DAD
InChIKeySAVLJLCNKPWXFI-UHFFFAOYSA-N
Filter PassYes