BBP-20798 Yellow

Cc1cc(Nc2ccnc(C3CCCN(C(=O)c4cccc(Cl)n4)C3)c2)n[nH]1
0.440
Platform Score
2D Structure
BBP-20798
C20H21ClN6O | Exact mass: 396.1465
Key Metrics
-7.3
Vina (kcal/mol)
#1004
Docking Rank
1
Hinge Binder
87
TPSA
397
MW
2
HBD
3.9
SlogP
Display Controls
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PLK4 Docking Result
-7.31
kcal/mol (molecular docking)
Docking Rank#1004 of 1,249
Consensus Score0.2592
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", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight396.88 Da
TPSA86.8 A^2
HBD2
HBA5
SlogP3.92
Fsp30.300
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.652
SA Score3.16 (1=easy, 10=hard)
CNS MPO2.19 / 4.0
FormulaC20H21ClN6O
Exact Mass396.1465
Classification
Scaffold (Murcko)CC(C1CCCCC1)C1CCCC(C2CCCC(CC3CCCC3)C2)C1
Source Versionsv15
Best Source Score0.5926
Best Source Rank#907
Hinge Binder Aminopyrazole DAD
InChIKeyDIEWIUXOWSTCDY-UHFFFAOYSA-N
Filter PassYes