BBP-21651 Yellow

Cc1cc(Nc2cccc(C3CCN(C(=O)c4ccc(C)s4)C3)c2)n[nH]1
0.499
Platform Score
2D Structure
BBP-21651
C20H22N4OS | Exact mass: 366.1514
Key Metrics
-6.2
Vina (kcal/mol)
#3126
Docking Rank
1
Hinge Binder
61
TPSA
366
MW
2
HBD
4.5
SlogP
Display Controls
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PLK4 Docking Result
-6.19
kcal/mol (molecular docking)
Docking Rank#3126 of 1,249
Consensus Score0.0771
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 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight366.49 Da
TPSA61.0 A^2
HBD2
HBA4
SlogP4.46
Fsp30.300
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.717
SA Score2.89 (1=easy, 10=hard)
CNS MPO2.46 / 4.0
FormulaC20H22N4OS
Exact Mass366.1514
Classification
Scaffold (Murcko)CC(C1CCCC1)C1CCC(C2CCCC(CC3CCCC3)C2)C1
Source Versionsv16
Best Source Score0.6264
Best Source Rank#859
Hinge Binder Aminopyrazole DAD
InChIKeyZQCDACLADBOQPN-UHFFFAOYSA-N
Filter PassYes