UCSF

ZINC00002226

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 17 Yes

Popular Name: Trioxsalen Trioxsalen

Find On: PubMed — Wikipedia — Google

CAS Numbers: 3902-71-4 , [3902-71-4]

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) 3.27 8.33 -11.82 0 3 0 43 228.247 0 ↓

Vendor Notes

Note Type Comments Provided By
mechanism . ZereneX Building Blocks
MP 229 - 231 Enamine Building Blocks
MP 229...231 Enamine Building Blocks
Mp [°C] 230 - 234 Acros Organics
MP 234 TCI
M.P 234C Indofine
MP 234o C Indofine
ALOGPS_SOLUBILITY 6.27e-02 g/l DrugBank-approved
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
mechanism Action depends on the presence of functional melanocytes and their proliferation by photoactivated drug IBScreen Bioactives IBScreen Bioactives
Hazard C: Corrosive Acros Organics
mechanism Conjugates and forms covalent-bonds with DNA which leads to the formation of both monofunctional and bifunctional adducts upon photoactivation IBScreen Bioactives
UniProt Database Links CP6B4_PAPGL ChEBI
biological_use Dermatological agent IBScreen Bioactives
Patent Database Links EP0779275; EP0818443; EP0989124; EP1108702; EP1201652; EP1316552; EP1340498; EP1500977; EP1674095; EP1754693; EP1760067; EP1790645; EP1810659; EP1930328; GB2014030; US2004138294; US2005043364; US2005282839; US2006116356; US2006189627; US2006281763; US2007 ChEBI
mechanism Exact mechanism with epidermal melanocytes and keratinocytes unknown. IBScreen Bioactives
H phrase H314: Causes severe skin burns and eye damage; H351: Suspected of causing cancer Acros Organics
H phrase H318: Causes serious eye damage Acros Organics
biological_use Medicinal pigmentation agent IBScreen Bioactives
Therapy melanizing agent, antipsoriatic SMDC Pharmakon
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P301+ P330 + P331: IF SWALLOWED: Rinse mouth. Do NOT induce vomiting; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, Acros Organics
P phrase P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting Acros Organics
biological_use Photosensitiser IBScreen Bioactives IBScreen Bioactives
biological_use Photosensitiser; Radiosensitizer ZereneX Building Blocks
biological_source Phytotoxic metab. of pink rot disease, produced by Sclerotinia sclerotiorum ZereneX Building Blocks
R phrase R34: Causes burns. Acros Organics
R phrase R34: Causes burns.; R40: Limited evidence of a carcinogenic effect. Acros Organics
biological_use Radiosensitizer IBScreen Bioactives
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.; S45: In case of accident or if you feel unwell, seek medical advice immediat Acros Organics
biological_use Tool used in molecular biology for labelling and isolating nascent DNA fragments IBScreen Bioactives
Indications vitiligo KeyOrganics Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80211-5-O LoVo (Colon Adenocarcinoma Cells) (cluster #5 Of 5), Other Other 940 0.50 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 940 0.50 Functional ≤ 10μM

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

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