BBP-17291 Yellow

Cc1cc(Nc2cc(N3CCN(C)CC3)nc(-c3ccc(Cl)c(Cl)c3)n2)n[nH]1
0.520
Platform Score
2D Structure
BBP-17291
C19H21Cl2N7 | Exact mass: 417.1235
Key Metrics
-6.9
Vina (kcal/mol)
#2320
Docking Rank
1
Hinge Binder
73
TPSA
418
MW
2
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-6.88
kcal/mol (molecular docking)
Docking Rank#2320 of 1,249
Consensus Score0.1888
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 Weight418.33 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.98
Fsp30.316
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.668
SA Score2.52 (1=easy, 10=hard)
CNS MPO2.18 / 4.0
FormulaC19H21Cl2N7
Exact Mass417.1235
Classification
Scaffold (Murcko)C1CCC(C2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv12,v13,v14,v15
Best Source Score0.6245
Best Source Rank#20
Hinge Binder Aminopyrazole DAD
InChIKeyODAUHZWGZGMZOA-UHFFFAOYSA-N
Filter PassYes