UCSF

ZINC00716696

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 25th, 2004 29 Yes

Popular Name: (7S)-5-(4-methoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (7S)-5-(4-methoxyphenyl)-7-(3,4,…

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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) 2.79 10.13 -17.34 0 8 0 80 394.431 6 ↓
Mid Mid (pH 6-8) 2.79 10.65 -39.52 1 8 1 81 395.439 6 ↓
Lo Low (pH 4.5-6) 2.79 11.22 -50.18 1 8 1 82 395.439 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 80 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 190 0.32 Functional ≤ 10μM

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