BBP-19749 Yellow

Cc1cc(N(C)c2nc(N3CCC(N(C)c4ncc(Cl)cc4F)C3)ncc2Cl)n[nH]1
0.487
Platform Score
2D Structure
BBP-19749
C19H21Cl2FN8 | Exact mass: 450.125
Key Metrics
-6.8
Vina (kcal/mol)
#2622
Docking Rank
1
Hinge Binder
77
TPSA
451
MW
1
HBD
3.8
SlogP
Display Controls
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PLK4 Docking Result
-6.75
kcal/mol (molecular docking)
Docking Rank#2622 of 1,249
Consensus Score0.1687
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 Weight451.34 Da
TPSA77.1 A^2
HBD1
HBA7
SlogP3.83
Fsp30.368
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.632
SA Score3.76 (1=easy, 10=hard)
CNS MPO2.30 / 4.0
FormulaC19H21Cl2FN8
Exact Mass450.125
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv14
Best Source Score0.6457
Best Source Rank#662
Hinge Binder Aminopyrazole DAD
InChIKeyZONHKGWPYKALTH-UHFFFAOYSA-N
Filter PassYes