UCSF

ZINC02169705

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 12th, 2004 12 No

Popular Name: 1-(4-Ethylphenyl)-2-thiourea 1-(4-Ethylphenyl)-2-thiourea

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CAS Numbers: 22265-78-7 , [22265-78-7]

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.89 4.8 -12.05 3 2 0 38 180.276 3 ↓

Vendor Notes

Note Type Comments Provided By
MP 137 - 139 Enamine Building Blocks
MP 137...139 Enamine Building Blocks
MP 138° Fluorochem
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80035-2-O B16 (Melanoma Cells) (cluster #2 Of 7), Other Other 4900 0.62 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80035 Z80035 B16 (Melanoma Cells) 4900 0.62 Functional ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.