BBP-19710 Yellow

Cc1cc(N(C)c2ncc(Cl)c(N3CCC(c4ccnc(Cl)c4)CC3)n2)n[nH]1
0.498
Platform Score
2D Structure
BBP-19710
C19H21Cl2N7 | Exact mass: 417.1235
Key Metrics
-6.5
Vina (kcal/mol)
#2938
Docking Rank
1
Hinge Binder
74
TPSA
418
MW
1
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-6.53
kcal/mol (molecular docking)
Docking Rank#2938 of 1,249
Consensus Score0.1329
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight418.33 Da
TPSA73.8 A^2
HBD1
HBA6
SlogP4.36
Fsp30.368
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.635
SA Score3.13 (1=easy, 10=hard)
CNS MPO2.31 / 4.0
FormulaC19H21Cl2N7
Exact Mass417.1235
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv14
Best Source Score0.6503
Best Source Rank#621
Hinge Binder Aminopyrazole DAD
InChIKeyMIFDZOCOILUXKU-UHFFFAOYSA-N
Filter PassYes