BBP-21590 Yellow

Cc1cc(Nc2cc(C3CCN(Cc4cnc(Cl)s4)CC3)nc(N(C)C)n2)n[nH]1
0.430
Platform Score
2D Structure
BBP-21590
C19H25ClN8S | Exact mass: 432.1611
Key Metrics
-6.4
Vina (kcal/mol)
#3060
Docking Rank
1
Hinge Binder
86
TPSA
433
MW
2
HBD
3.8
SlogP
Display Controls
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PLK4 Docking Result
-6.38
kcal/mol (molecular docking)
Docking Rank#3060 of 1,249
Consensus Score0.1074
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 Weight432.99 Da
TPSA85.9 A^2
HBD2
HBA8
SlogP3.81
Fsp30.474
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.612
SA Score3.01 (1=easy, 10=hard)
CNS MPO2.00 / 4.0
FormulaC19H25ClN8S
Exact Mass432.1611
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)C1
Source Versionsv16
Best Source Score0.6394
Best Source Rank#797
Hinge Binder Aminopyrazole DAD
InChIKeyIZJKRVAYYGKWDD-UHFFFAOYSA-N
Filter PassYes