BBP-20352 Yellow

Cc1cc(Nc2cc(C3CCN(c4cc(N(C)C)ncc4Cl)C3)ncn2)n[nH]1
0.423
Platform Score
2D Structure
BBP-20352
C19H23ClN8 | Exact mass: 398.1734
Key Metrics
-6.2
Vina (kcal/mol)
#3120
Docking Rank
1
Hinge Binder
86
TPSA
399
MW
2
HBD
3.4
SlogP
Display Controls
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PLK4 Docking Result
-6.23
kcal/mol (molecular docking)
Docking Rank#3120 of 1,249
Consensus Score0.0832
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.7 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight398.90 Da
TPSA85.9 A^2
HBD2
HBA7
SlogP3.36
Fsp30.368
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.681
SA Score3.48 (1=easy, 10=hard)
CNS MPO2.47 / 4.0
FormulaC19H23ClN8
Exact Mass398.1734
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv15
Best Source Score0.6774
Best Source Rank#431
Hinge Binder Aminopyrazole DAD
InChIKeyNVBQLYAIYIMZNM-UHFFFAOYSA-N
Filter PassYes