ID: ALA438238
PubChem CID: 44407960
Max Phase: Preclinical
Molecular Formula: C65H87NO17
Molecular Weight: 1154.40
Molecule Type: Small molecule
Associated Items:
Synonyms: DHA-SB-T-1217 | CHEMBL438238|DHA-SB-T-1217
Canonical SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C/CCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C3[C@](C)(C(=O)[C@H](OC(=O)OC)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@@]31OC(C)=O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C
Standard InChI: InChI=1S/C65H87NO17/c1-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-34-37-50(69)79-52(46(38-42(2)3)66-59(73)83-61(6,7)8)58(72)78-47-40-65(75)56(81-57(71)45-35-32-31-33-36-45)54-63(11,48(68)39-49-64(54,41-77-49)82-44(5)67)55(70)53(80-60(74)76-12)51(43(47)4)62(65,9)10/h14-15,17-18,20-21,23-24,26-27,29-33,35-36,38,46-49,52-54,56,68,75H,13,16,19,22,25,28,34,37,39-41H2,1-12H3,(H,66,73)/b15-14-,18-17-,21-20-,24-23-,27-26-,30-29+/t46-,47-,48-,49+,52+,53+,54?,56-,63+,64-,65+/m0/s1
Standard InChI Key: XHCQDUMMRCJMRG-WCWDBUBESA-N
Molfile:
RDKit 2D
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M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 1154.40 | Molecular Weight (Monoisotopic): 1153.5974 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 1. Kuznetsova L, Chen J, Sun L, Wu X, Pepe A, Veith JM, Pera P, Bernacki RJ, Ojima I.. (2006) Syntheses and evaluation of novel fatty acid-second-generation taxoid conjugates as promising anticancer agents., 16 (4): [PMID:16298526] [10.1016/j.bmcl.2005.10.089] |
Source(1):