UCSF

ZINC00122960

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 16 Yes

Popular Name: 4-(1,3-benzoxazol-2-yl)aniline 4-(1,3-benzoxazol-2-yl)aniline

Find On: PubMed — Wikipedia — Google

CAS Numbers: 20934-81-0 , [20934-81-0]

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) 2.72 3.14 -9.74 2 3 0 52 210.236 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 169-170° Matrix Scientific
MP 170 - 172 Enamine Building Blocks
MP 170...172 Enamine Building Blocks
melting_point 207 - 210 KeyOrganics
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 10 0.70 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 10 0.70 Functional ≤ 10μM

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