BBP-17353 Yellow

Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3cccc(Cl)c3)n2)n[nH]1
0.445
Platform Score
2D Structure
BBP-17353
C19H23ClN8 | Exact mass: 398.1734
Key Metrics
-6.7
Vina (kcal/mol)
#2657
Docking Rank
1
Hinge Binder
85
TPSA
399
MW
3
HBD
3.4
SlogP
Display Controls
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PLK4 Docking Result
-6.73
kcal/mol (molecular docking)
Docking Rank#2657 of 1,249
Consensus Score0.1651
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (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 Weight398.90 Da
TPSA85.0 A^2
HBD3
HBA7
SlogP3.40
Fsp30.316
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.607
SA Score2.51 (1=easy, 10=hard)
CNS MPO2.13 / 4.0
FormulaC19H23ClN8
Exact Mass398.1734
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv12,v9
Best Source Score0.5712
Best Source Rank#94
Hinge Binder Aminopyrazole DAD
InChIKeyXEEGMQIVYAJWAO-UHFFFAOYSA-N
Filter PassYes