BBP-19937 Yellow

Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(N(C)Cc2cccc(Cl)c2)n1
0.511
Platform Score
2D Structure
BBP-19937
C19H21ClN6 | Exact mass: 368.1516
Key Metrics
-7.4
Vina (kcal/mol)
#703
Docking Rank
1
Hinge Binder
70
TPSA
369
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-7.43
kcal/mol (molecular docking)
Docking Rank#703 of 1,249
Consensus Score0.2791
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.7 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight368.87 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.42
Fsp30.316
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.674
SA Score2.63 (1=easy, 10=hard)
CNS MPO2.36 / 4.0
FormulaC19H21ClN6
Exact Mass368.1516
Classification
Scaffold (Murcko)C1CCC(CCC2CCCC(CC3CCC(C4CC4)C3)C2)CC1
Source Versionsv14
Best Source Score0.6291
Best Source Rank#871
Hinge Binder Aminopyrazole DAD
InChIKeyKCBXVCFMRSKPHM-UHFFFAOYSA-N
Filter PassYes