BBP-19977 Yellow

Cc1nc(Nc2cc(C)[nH]n2)cc(C2CCCN(C(=O)c3ccc(C)s3)C2)n1
0.443
Platform Score
2D Structure
BBP-19977
C20H24N6OS | Exact mass: 396.1732
Key Metrics
-7.2
Vina (kcal/mol)
#1457
Docking Rank
1
Hinge Binder
87
TPSA
397
MW
2
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-7.17
kcal/mol (molecular docking)
Docking Rank#1457 of 1,249
Consensus Score0.2361
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 Weight396.52 Da
TPSA86.8 A^2
HBD2
HBA6
SlogP3.95
Fsp30.400
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.697
SA Score3.20 (1=easy, 10=hard)
CNS MPO2.18 / 4.0
FormulaC20H24N6OS
Exact Mass396.1732
Classification
Scaffold (Murcko)CC(C1CCCC1)C1CCCC(C2CCCC(CC3CCCC3)C2)C1
Source Versionsv14
Best Source Score0.6244
Best Source Rank#921
Hinge Binder Aminopyrazole DAD
InChIKeyNQHWSDAKQQENFO-UHFFFAOYSA-N
Filter PassYes