UCSF

ZINC04040838

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 3rd, 2005 19 Yes

Popular Name: 2-(2-chloroanilino)-4H-3,1-benzoxazin-4-one 2-(2-chloroanilino)-4H-3,1-benzo…

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CAS Number: 178468-03-6

Other Names:

MFCD01316343

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) 4.03 7.08 -29.99 2 4 1 56 273.699 2 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 154 - 156 KeyOrganics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C1R-1-E Complement C1r (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C1R_HUMAN P00736 Complement C1r, Human 6500 0.38 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Classical antibody-mediated complement activation
Initial triggering of complement

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