BBP-20438 Yellow

Cc1cc(Nc2cc(C)[nH]n2)c(C)c(C2CCN(c3ncc(Cl)cn3)CC2)n1
0.435
Platform Score
2D Structure
BBP-20438
C20H24ClN7 | Exact mass: 397.1782
Key Metrics
-6.4
Vina (kcal/mol)
#3058
Docking Rank
1
Hinge Binder
83
TPSA
398
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-6.38
kcal/mol (molecular docking)
Docking Rank#3058 of 1,249
Consensus Score0.1075
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight397.91 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP4.30
Fsp30.400
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.682
SA Score2.87 (1=easy, 10=hard)
CNS MPO2.05 / 4.0
FormulaC20H24ClN7
Exact Mass397.1782
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv15
Best Source Score0.6683
Best Source Rank#524
Hinge Binder Aminopyrazole DAD
InChIKeyXGRLEKOAIPESQU-UHFFFAOYSA-N
Filter PassYes