UCSF

ZINC13719195

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 33 No

Popular Name: (4S,5S,6S,12aS)-4-(dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride (4S,5S,6S,12aS)-4-(dimethylamino…

Find On: PubMed — Wikipedia — Google

CAS Number: 423769-22-6

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) -1.61 -2.42 -52.69 8 11 0 206 460.439 2 ↓
Hi High (pH 8-9.5) -1.61 -3.75 -118.05 6 11 -2 208 458.423 2 ↓
Hi High (pH 8-9.5) -2.34 -0.72 -152.03 7 11 -1 209 459.431 1 ↓
Hi High (pH 8-9.5) -1.61 -2.65 -233.72 5 11 -3 210 457.415 2 ↓
Mid Mid (pH 6-8) -1.61 -4.73 -54.97 7 11 -1 205 459.431 2 ↓
Mid Mid (pH 6-8) -1.16 -1.49 -87.76 7 11 0 209 459.431 2 ↓
Mid Mid (pH 6-8) -1.61 -3.64 -135.36 6 11 -2 208 458.423 2 ↓
Mid Mid (pH 6-8) -1.61 -1.54 -122.24 7 11 -1 209 459.431 2 ↓
Mid Mid (pH 6-8) -1.16 -3.77 -121.27 6 11 -2 208 458.423 2 ↓
Mid Mid (pH 6-8) -1.16 -3.59 -65.8 6 11 0 208 458.423 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 211 - 213 Enamine Building Blocks
MP 211...213 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
PUBCHEM_PATENT_ID EP0533690A1; EP0533690B1; EP0566291A1; US5091187; US5604208 IBM Patent Data

Activity (Go SEA)

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