UCSF

ZINC02502375

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2004 29 No

Popular Name: 2-amino-4-(3,4,5-trimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile 2-amino-4-(3,4,5-trimethoxypheny…

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CAS Number: 339062-56-5

Other Names:

MFCD03828210

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) 3.53 1.53 -12.77 2 6 0 86 388.423 4 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 173 - 175 KeyOrganics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 27 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80712 Z80712 T47D (Breast Carcinoma Cells) 27 0.37 Functional ≤ 10μM

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

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