UCSF

ZINC64540869

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 34 Yes

Popular Name: N-[4-methyl-3-[[4-(methylamino)quinazolin-8-yl]methylamino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-ca N-[4-methyl-3-[[4-(methylamino)q…

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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) 3.50 9.36 -18.04 3 8 0 97 455.518 6 ↓
Lo Low (pH 4.5-6) 3.50 9.76 -43 4 8 1 99 456.526 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100091-1-O HS27 (Fibroblast Cells) (cluster #1 Of 1), Other Other 1200 0.24 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z100091 Z100091 HS27 (Fibroblast Cells) 1200 0.24 ADME/T ≤ 10μM

Rings

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

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