BBP-21032 Yellow

Cc1cc(Nc2cc(C3CCN(C)CC3)nc(-c3cc(F)ncc3F)n2)n[nH]1
0.487
Platform Score
2D Structure
BBP-21032
C19H21F2N7 | Exact mass: 385.1827
Key Metrics
-6.9
Vina (kcal/mol)
#2223
Docking Rank
1
Hinge Binder
83
TPSA
385
MW
2
HBD
3.4
SlogP
Display Controls
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PLK4 Docking Result
-6.91
kcal/mol (molecular docking)
Docking Rank#2223 of 1,249
Consensus Score0.1946
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorNon-inhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight385.42 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP3.40
Fsp30.368
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.670
SA Score2.95 (1=easy, 10=hard)
CNS MPO2.58 / 4.0
FormulaC19H21F2N7
Exact Mass385.1827
Classification
Scaffold (Murcko)C1CCC(C2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv16,v17
Best Source Score0.7285
Best Source Rank#166
Hinge Binder Aminopyrazole DAD
InChIKeySSNGETJOZUNHTR-UHFFFAOYSA-N
Filter PassYes