| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 26th, 2005 | 15 | Yes |
Popular Name: Zalcitabine Zalcitabine
Find On: PubMed — Wikipedia — Google
CAS Numbers: 133525-08-3 , 7481-89-2 , 81276-40-6 , [7481-89-2]
.beta.-D-2',3'-Dideoxycytidine
.beta.-D-2',3'-Dideoxycytidine & Granulocyte-macrophage colony-stimulating factor
1-(2,3-Dideoxy-beta-D-ribofuranosyl)cytosine
2',3'-Dideoxycytidine & Interferon.alpha.
2',3'-Dideoxycytidine & Nanoparticles (from human serum albumin or polyhexylcyanoacrylate)
2',3'-Dideoxycytidine & sCD4(soluble recombinant protein)
2',3'-Dideoxycytidine, [2',3'-3h(n)]-
2',3'-Dideoxycytidine; 2,3-dideoxycytidine; bmse000712; ddC
2',3'-Dideoxycytidine; 7481-89-2; C07207; Zalcitabine
2',3'-DIDEOXYCYTIDINE; CPD000058253; SAM001246779
3'-Azido-3'-deoxythymidine/2',3'-Dideoxycytidine
4-Amino-1-((2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one
4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
4-Amino-1-[(2R,5S)-5-(hydroxymethyl)tetrahydro-2-furanyl]-2(1H)-pyrimidinone
4-amino-1-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2(1H)-one
4-amino-1-[5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,2-dihydropyrimidin-2-one
5-25-14-00313 (Beilstein Handbook Reference)
7481-89-2; D00412; Hivid (TN); Zalcitabine (JAN/USP/INN)
CPD000058253; 2',3'-DIDEOXYCYTIDINE
Cytidine, 2',3'-dideoxy- & Colony-stimulating factor
Cytidine, 2',3'-dideoxy- & Interferon.alpha.
Hivid, Dideoxycytidine, NSC 606170, Zalcitabine
Lecithinized superoxide dismutase & .beta.-D-2',3'-Dideoxycytidine
Sulfated polysaccharide-peptidoglycan DS-4152 & 2',3'-Dideoxycytidine
| 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) | -1.06 | -2.38 | -18.62 | 3 | 6 | 0 | 90 | 211.221 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 209 | TCI |
| Melting_Point | 216-220? | Alfa-Aesar |
| Melting_Point | 216-220° | Alfa-Aesar |
| ALOGPS_SOLUBILITY | 7.05e+00 g/l | DrugBank-approved |
| Purity | 95% | Fluorochem |
| Therapy | antiviral | SMDC Iconix |
| UniProt Database Links | CD2B2_DROME; CF1A_DROME; CMPK2_HUMAN; CMPK2_MOUSE; DDC_BOVIN; DDC_CAEEL; DDC_CAVPO; DDC_DROLE; DDC_DROME; DDC_DROSI; DDC_HUMAN; DDC_MANSE; DDC_MOUSE; DDC_PIG; DDC_RAT; ELF1_DROME; FYN_XENLA; POL_HV190; POL_HV192; POL_HV193; POL_HV196; POL_HV197; POL_HV19N | ChEBI |
| H phrase | H351: Suspected of causing cancer | Acros Organics |
| Indications | HIV | KeyOrganics Bioactives |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP00250z | NIH Clinical Collection via PubChem |
| Target | Others | Selleck Chemicals |
| P phrase | P202: Do not handle until all safety precautions have been read and understood; P280: Wear protective gloves/eye protection/face protection; P281: Use personal protective equipment as required; P308 + P313: IF exposed or concerned: Get medical advice/atte | Acros Organics |
| R phrase | R40: Limited evidence of a carcinogenic effect. | Acros Organics |
| Target | Reverse Transcriptase | Selleck Chemicals |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP00250z | NIH Clinical Collection via PubChem |
| PUBCHEM_PATENT_ID | US6040297 | IBM Patent Data |
| PUBCHEM_PATENT_ID | WO1990008155A1 | IBM Patent Data |
| Hazard | XN: Harmful | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CXCR4-1-E | C-X-C Chemokine Receptor Type 4 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 88 | 0.66 | Functional ≤ 10μM |
| Z50606-1-O | Hepatitis B Virus (cluster #1 Of 3), Other | Other | 2300 | 0.53 | Functional ≤ 10μM |
| Z50607-1-O | Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other | Other | 910 | 0.56 | Functional ≤ 10μM |
| Z50624-1-O | Human Adenovirus Type 2 (cluster #1 Of 1), Other | Other | 3300 | 0.51 | Functional ≤ 10μM |
| Z50658-2-O | Human Immunodeficiency Virus 2 (cluster #2 Of 4), Other | Other | 690 | 0.58 | Functional ≤ 10μM |
| Z50677-1-O | Human Immunodeficiency Virus (cluster #1 Of 3), Other | Other | 800 | 0.57 | Functional ≤ 10μM |
| Z80052-1-O | C8166 (Leukemic T-cells) (cluster #1 Of 3), Other | Other | 125 | 0.64 | Functional ≤ 10μM |
| Z80064-1-O | CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other | Other | 22 | 0.71 | Functional ≤ 10μM |
| Z80076-1-O | CEM-SS (T-cell Leukemia) (cluster #1 Of 5), Other | Other | 50 | 0.68 | Functional ≤ 10μM |
| Z80294-1-O | MT2 (Lymphocytes) (cluster #1 Of 1), Other | Other | 994 | 0.56 | Functional ≤ 10μM |
| Z80295-2-O | MT4 (Lymphocytes) (cluster #2 Of 8), Other | Other | 300 | 0.61 | Functional ≤ 10μM |
| Z80874-1-O | CEM (T-cell Leukemia) (cluster #1 Of 7), Other | Other | 70 | 0.67 | Functional ≤ 10μM |
| Z81020-1-O | HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other | Other | 3200 | 0.51 | Functional ≤ 10μM |
| Q72547-1-V | Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral | Viruses | 51 | 0.68 | Binding ≤ 10μM |
| Q72547-1-V | Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 1), Viral | Viruses | 31 | 0.70 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q72547_9HIV1 | Q72547 | Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 | 51 | 0.68 | Binding ≤ 1μM |
| Q72547_9HIV1 | Q72547 | Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 | 51 | 0.68 | Binding ≤ 10μM |
| CXCR4_HUMAN | P61073 | C-X-C Chemokine Receptor Type 4, Human | 88 | 0.66 | Functional ≤ 10μM |
| Z80052 | Z80052 | C8166 (Leukemic T-cells) | 125 | 0.64 | Functional ≤ 10μM |
| Z80064 | Z80064 | CCRF-CEM (T-cell Leukemia) | 22 | 0.71 | Functional ≤ 10μM |
| Z80874 | Z80874 | CEM (T-cell Leukemia) | 10000 | 0.47 | Functional ≤ 10μM |
| Z80076 | Z80076 | CEM-SS (T-cell Leukemia) | 190 | 0.63 | Functional ≤ 10μM |
| Z50606 | Z50606 | Hepatitis B Virus | 2300 | 0.53 | Functional ≤ 10μM |
| Z81020 | Z81020 | HepG2 (Hepatoblastoma Cells) | 1400 | 0.55 | Functional ≤ 10μM |
| Z50624 | Z50624 | Human Adenovirus Type 2 | 3300 | 0.51 | Functional ≤ 10μM |
| Z50677 | Z50677 | Human Immunodeficiency Virus | 300 | 0.61 | Functional ≤ 10μM |
| Z50607 | Z50607 | Human Immunodeficiency Virus 1 | 1 | 0.84 | Functional ≤ 10μM |
| Z50658 | Z50658 | Human Immunodeficiency Virus 2 | 690 | 0.58 | Functional ≤ 10μM |
| Q72547_9HIV1 | Q72547 | Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 | 31 | 0.70 | Functional ≤ 10μM |
| Z80294 | Z80294 | MT2 (Lymphocytes) | 1562 | 0.54 | Functional ≤ 10μM |
| Z80295 | Z80295 | MT4 (Lymphocytes) | 1000 | 0.56 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Binding and entry of HIV virion | |
| Chemokine receptors bind chemokines | |
| G alpha (i) signalling events |
