BBP-18893 Yellow

Cc1cc(N(C)c2ccnc(N3CCN(c4ncc(C(F)(F)F)cn4)CC3)n2)n[nH]1
0.438
Platform Score
2D Structure
BBP-18893
C18H20F3N9 | Exact mass: 419.1794
Key Metrics
-6.7
Vina (kcal/mol)
#2662
Docking Rank
1
Hinge Binder
90
TPSA
419
MW
1
HBD
2.4
SlogP
Display Controls
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PLK4 Docking Result
-6.73
kcal/mol (molecular docking)
Docking Rank#2662 of 1,249
Consensus Score0.1647
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 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight419.42 Da
TPSA90.0 A^2
HBD1
HBA8
SlogP2.41
Fsp30.389
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.690
SA Score2.98 (1=easy, 10=hard)
CNS MPO2.78 / 4.0
FormulaC18H20F3N9
Exact Mass419.1794
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv13
Best Source Score0.5149
Best Source Rank#744
Hinge Binder Aminopyrazole DAD
InChIKeyMCZLVGOSTUAWOG-UHFFFAOYSA-N
Filter PassYes