ID: ALA428183
PubChem CID: 44407959
Max Phase: Preclinical
Molecular Formula: C66H90N2O16
Molecular Weight: 1167.44
Molecule Type: Small molecule
Associated Items:
Synonyms: DHA-SB-T-1216 | CHEMBL428183|DHA-SB-T-1216
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)N(C)C)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/C66H90N2O16/c1-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-35-38-51(71)80-53(47(39-43(2)3)67-60(75)84-62(6,7)8)59(74)79-48-41-66(77)57(82-58(73)46-36-33-32-34-37-46)55-64(11,49(70)40-50-65(55,42-78-50)83-45(5)69)56(72)54(81-61(76)68(12)13)52(44(48)4)63(66,9)10/h15-16,18-19,21-22,24-25,27-28,30-34,36-37,39,47-50,53-55,57,70,77H,14,17,20,23,26,29,35,38,40-42H2,1-13H3,(H,67,75)/b16-15-,19-18-,22-21-,25-24-,28-27-,31-30+/t47-,48-,49-,50+,53+,54+,55?,57-,64+,65-,66+/m0/s1
Standard InChI Key: IXHMJCOWGMRLBR-DCUKSJNTSA-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 |
|---|
| 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: 1167.44 | Molecular Weight (Monoisotopic): 1166.6290 | 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):