UCSF

ZINC03069974

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 6th, 2004 25 No

Popular Name: N-(3-methoxyphenyl)-3-nitro-4-(1H-pyrazol-1-yl)benzenecarboxamide N-(3-methoxyphenyl)-3-nitro-4-(1…

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CAS Number: 321534-62-7

Other Names:

MFCD00141991

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) 2.68 1.93 -27.69 1 8 0 101 338.323 5 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 182 - 183 KeyOrganics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TAAR1-1-E Trace Amine-associated Receptor 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 262 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TAAR1_MOUSE Q923Y8 Trace Amine-associated Receptor1, Mouse 262 0.37 Binding ≤ 1μM
TAAR1_MOUSE Q923Y8 Trace Amine-associated Receptor1, Mouse 262 0.37 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Amine ligand-binding receptors
G alpha (s) signalling events

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

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