BBP-20871 Yellow

Cc1cc(Nc2ccc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)cn2)n[nH]1
0.519
Platform Score
2D Structure
BBP-20871
C21H23ClN6O | Exact mass: 410.1622
Key Metrics
-7.4
Vina (kcal/mol)
#800
Docking Rank
1
Hinge Binder
77
TPSA
411
MW
2
HBD
3.8
SlogP
Display Controls
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PLK4 Docking Result
-7.38
kcal/mol (molecular docking)
Docking Rank#800 of 1,249
Consensus Score0.2718
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 Weight410.91 Da
TPSA77.2 A^2
HBD2
HBA5
SlogP3.78
Fsp30.286
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.684
SA Score2.36 (1=easy, 10=hard)
CNS MPO2.28 / 4.0
FormulaC21H23ClN6O
Exact Mass410.1622
Classification
Scaffold (Murcko)CC(C1CCC(CC2CCCC2)CC1)C1CCC(C2CCCCC2)CC1
Source Versionsv15
Best Source Score0.5744
Best Source Rank#983
Hinge Binder Aminopyrazole DAD
InChIKeyJMPXOMYDHRJVPT-UHFFFAOYSA-N
Filter PassYes