BBP-19938 Yellow

Cc1ccc(-c2nc(Nc3cc(C4CC4)[nH]n3)cc(C3CCCN3C)n2)c(C)n1
0.481
Platform Score
2D Structure
BBP-19938
C22H27N7 | Exact mass: 389.2328
Key Metrics
-6.7
Vina (kcal/mol)
#2733
Docking Rank
1
Hinge Binder
83
TPSA
390
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-6.68
kcal/mol (molecular docking)
Docking Rank#2733 of 1,249
Consensus Score0.1569
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 Weight389.51 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP4.27
Fsp30.455
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.678
SA Score3.42 (1=easy, 10=hard)
CNS MPO2.12 / 4.0
FormulaC22H27N7
Exact Mass389.2328
Classification
Scaffold (Murcko)C1CCC(C2CC(CC3CCC(C4CC4)C3)CC(C3CCCC3)C2)CC1
Source Versionsv14
Best Source Score0.6291
Best Source Rank#872
Hinge Binder Aminopyrazole DAD
InChIKeyOLVBFCKKSPLCKP-UHFFFAOYSA-N
Filter PassYes