BBP-21698 Yellow

Cc1cccc(C(=O)N2CCC(c3cccc(Nc4cc(C)[nH]n4)c3)C2)n1
0.524
Platform Score
2D Structure
BBP-21698
C21H23N5O | Exact mass: 361.1903
Key Metrics
-7.1
Vina (kcal/mol)
#1616
Docking Rank
1
Hinge Binder
74
TPSA
361
MW
2
HBD
3.8
SlogP
Display Controls
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PLK4 Docking Result
-7.12
kcal/mol (molecular docking)
Docking Rank#1616 of 1,249
Consensus Score0.2278
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", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight361.45 Da
TPSA73.9 A^2
HBD2
HBA4
SlogP3.79
Fsp30.286
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.741
SA Score2.86 (1=easy, 10=hard)
CNS MPO2.67 / 4.0
FormulaC21H23N5O
Exact Mass361.1903
Classification
Scaffold (Murcko)CC(C1CCCCC1)C1CCC(C2CCCC(CC3CCCC3)C2)C1
Source Versionsv16
Best Source Score0.6177
Best Source Rank#909
Hinge Binder Aminopyrazole DAD
InChIKeyPJNFGMPORBKQLS-UHFFFAOYSA-N
Filter PassYes