UCSF

ZINC19796104

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 10th, 2008 25 Yes

Popular Name: Hycanthone Hycanthone

Find On: PubMed — Wikipedia — Google

CAS Numbers: 23255-93-8 , 3105-97-3

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) 4.28 6.81 -47.66 4 4 0 59 358.507 6 ↓
Hi High (pH 8-9.5) 4.28 4.68 -8.95 3 4 0 58 357.499 6 ↓
Hi High (pH 8-9.5) 4.09 5.99 -8.67 2 4 0 53 356.491 7 ↓

Vendor Notes

Note Type Comments Provided By
Therapy anthelmintic, hepatotoxic SMDC Pharmakon
UniProt Database Links CATC_HUMAN; GAGHB_DROME; HMAS_AMYOR ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 1500 0.33 ADME/T ≤ 10μM
Z100250-1-O Calf Thymus DNA (cluster #1 Of 2), Other Other 800 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z100250 Z100250 Calf Thymus DNA 800 0.34 Binding ≤ 1μM
Z100250 Z100250 Calf Thymus DNA 800 0.34 Binding ≤ 10μM
CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 1500 0.33 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CYP2E1 reactions
Fatty acids
Miscellaneous substrates
Xenobiotics

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