BBP-20310 Yellow

Cc1cc(Nc2ncc(F)c(N3CCC(Cc4ccnc(F)c4)CC3)n2)n[nH]1
0.491
Platform Score
2D Structure
BBP-20310
C19H21F2N7 | Exact mass: 385.1827
Key Metrics
-7.5
Vina (kcal/mol)
#602
Docking Rank
1
Hinge Binder
83
TPSA
385
MW
2
HBD
3.4
SlogP
Display Controls
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PLK4 Docking Result
-7.47
kcal/mol (molecular docking)
Docking Rank#602 of 1,249
Consensus Score0.2858
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight385.42 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP3.38
Fsp30.368
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.655
SA Score2.81 (1=easy, 10=hard)
CNS MPO2.59 / 4.0
FormulaC19H21F2N7
Exact Mass385.1827
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv15
Best Source Score0.6840
Best Source Rank#379
Hinge Binder Aminopyrazole DAD
InChIKeyJMBZVAPJLDEZMC-UHFFFAOYSA-N
Filter PassYes