BBP-20568 Yellow

Cc1cc(Nc2ccnc(C3CCN(c4ncc(Cl)cn4)CC3)c2C)n[nH]1
0.432
Platform Score
2D Structure
BBP-20568
C19H22ClN7 | Exact mass: 383.1625
Key Metrics
-6.1
Vina (kcal/mol)
#3146
Docking Rank
1
Hinge Binder
83
TPSA
384
MW
2
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-6.06
kcal/mol (molecular docking)
Docking Rank#3146 of 1,249
Consensus Score0.0559
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 Weight383.89 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP3.99
Fsp30.368
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.708
SA Score2.82 (1=easy, 10=hard)
CNS MPO2.30 / 4.0
FormulaC19H22ClN7
Exact Mass383.1625
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv15
Best Source Score0.6461
Best Source Rank#664
Hinge Binder Aminopyrazole DAD
InChIKeyUXQBHOXSINDGGX-UHFFFAOYSA-N
Filter PassYes