BBP-19190 Yellow

Cc1ccc(OC2CCN(c3nc(Nc4cc(C)[nH]n4)ncc3F)CC2)c(F)c1
0.525
Platform Score
2D Structure
BBP-19190
C20H22F2N6O | Exact mass: 400.1823
Key Metrics
-7.3
Vina (kcal/mol)
#1159
Docking Rank
1
Hinge Binder
79
TPSA
400
MW
2
HBD
3.9
SlogP
Display Controls
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PLK4 Docking Result
-7.25
kcal/mol (molecular docking)
Docking Rank#1159 of 1,249
Consensus Score0.2505
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 Weight400.43 Da
TPSA79.0 A^2
HBD2
HBA6
SlogP3.89
Fsp30.350
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.677
SA Score2.66 (1=easy, 10=hard)
CNS MPO2.28 / 4.0
FormulaC20H22F2N6O
Exact Mass400.1823
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv14,v15
Best Source Score0.7144
Best Source Rank#55
Hinge Binder Aminopyrazole DAD
InChIKeyPNMGMJPQKQFFFN-UHFFFAOYSA-N
Filter PassYes