BBP-20710 Yellow

Cc1cc(N(C)c2ncc(Cl)c(N3CCN(c4ccc(C(F)(F)F)nc4)CC3)n2)n[nH]1
0.509
Platform Score
2D Structure
BBP-20710
C19H20ClF3N8 | Exact mass: 452.1452
Key Metrics
-7.1
Vina (kcal/mol)
#1743
Docking Rank
1
Hinge Binder
77
TPSA
453
MW
1
HBD
3.7
SlogP
Display Controls
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PLK4 Docking Result
-7.07
kcal/mol (molecular docking)
Docking Rank#1743 of 1,249
Consensus Score0.2210
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 Weight452.87 Da
TPSA77.1 A^2
HBD1
HBA7
SlogP3.67
Fsp30.368
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.647
SA Score3.06 (1=easy, 10=hard)
CNS MPO2.37 / 4.0
FormulaC19H20ClF3N8
Exact Mass452.1452
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv15
Best Source Score0.6113
Best Source Rank#819
Hinge Binder Aminopyrazole DAD
InChIKeyPBQUJHSEOWDWLX-UHFFFAOYSA-N
Filter PassYes