| Compound Information | SONAR Target prediction |
| Name: | Isotretinoin |
| Unique Identifier: | Prest642 |
| MolClass: | Checkout models in ver1.5 and ver1.0 |
| Molecular Formula: | C20H28O2 |
| Molecular Weight: | 272.213 g/mol |
| X log p: | 12.087 (online calculus) |
| Lipinksi Failures | 1 |
| TPSA | 17.07 |
| Hydrogen Bond Donor Count: | 0 |
| Hydrogen Bond Acceptors Count: | 2 |
| Rotatable Bond Count: | 5 |
| Canonical Smiles: | CC1CCCC(C)(C)C=1C=CC(C)=CC=CC(C)=CC(O)=O |
| Generic_name: | Alitretinoin |
| Chemical_iupac_name: | 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)-nona-2,4,6,8-tetraenoicacid |
| Drug_type: | Approved Drug |
| Pharmgkb_id: | PA448089 |
| Drugbank_id: | APRD00017 |
| Melting_point: | 189-190 oC |
| H2o_solubility: | 0.6 mg/L |
| Logp: | 5.067 |
| Cas_registry_number: | 03/08/5300 |
| Drug_category: | Antineoplastic Agents; ATC:L01XX22 |
| Indication: | For topical treatment of cutaneous lesions in patients with AIDS-related Kaposi-s sarcoma. |
| Pharmacology: | Alitretinoin (9-cis-retinoic acid) is a naturally-occurring endogenous retinoid indicated for topical treatment of cutaneous lesions in patients with AIDS-related Kaposi-s sarcoma. Alitretinoin inhibits the growth of Kaposi-s sarcoma (KS) cells in vitro. |
| Mechanism_of_action: | Alitretinoin binds to and activates all known intracellular retinoid receptor subtypes (RARa, RARb, RARg, RXRa, RXRb and RXRg). Once activated these receptors function as transcription factors that regulate the expression of genes that control the process of cellular differentiation and proliferation in both normal and neoplastic cells. |
| Organisms_affected: | Humans and other mammals |
| Found: 3 nonactive as graph: single | with analogs | << Back 1 2 3 |
| Species: | 9606 |
| Condition: | TMPPre003 |
| Replicates: | 2 |
| Raw OD Value: r im | 15603.0000±0 |
| Normalized OD Score: sc h | 0.8736±0 |
| Z-Score: | -3.5176±0 |
| p-Value: | 0.000435528 |
| Z-Factor: | -2.56924 |
| Fitness Defect: | 7.739 |
| Bioactivity Statement: | Nonactive |
| ps |
| DBLink | Rows returned: 20 | << Back 1 2 3 4 Next >> |
| 6439749 | (2Z,4E,6Z,8E)-9-(2-ethyl-6,6-dimethyl-1-cyclohexenyl)-3,7-dimethyl-nona-2,4,6,8-tetraenoic acid |
| 6603983 | (2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid |
| 6913131 | (2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)-5,6-ditritio-nona-2,4,6,8-tetraenoic acid |
| 6913136 | (2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)-4,5-ditritio-nona-2,4,6,8-tetraenoic acid |
| 6913160 | (2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)-5-tritio-nona-2,4,6,8-tetraenoic acid |
| 7048538 | (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoate |
| internal high similarity DBLink | Rows returned: 0 |
| active | Cluster 820 | Additional Members: 15 | Rows returned: 3 |
| SPE01500143 | 0.277777777777778 |
| Prest424 | 0 |
| SPE01502016 | 0 |
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