ID: ALA413474
PubChem CID: 44408070
Max Phase: Preclinical
Molecular Formula: C66H91NO16
Molecular Weight: 1154.44
Molecule Type: Small molecule
Associated Items:
Synonyms: DHA-SB-T-1103 | CHEMBL413474|DHA-SB-T-1103
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)CC)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@@]31OC(C)=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
Standard InChI: InChI=1S/C66H91NO16/c1-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-35-38-52(71)80-54(47(39-43(3)4)67-61(75)83-62(7,8)9)60(74)78-48-41-66(76)58(81-59(73)46-36-33-32-34-37-46)56-64(12,49(69)40-50-65(56,42-77-50)82-45(6)68)57(72)55(79-51(70)14-2)53(44(48)5)63(66,10)11/h15-16,18-19,21-22,24-25,27-28,30-34,36-37,43,47-50,54-56,58,69,76H,13-14,17,20,23,26,29,35,38-42H2,1-12H3,(H,67,75)/b16-15-,19-18-,22-21-,25-24-,28-27-,31-30+/t47-,48-,49-,50+,54+,55+,56?,58-,64+,65-,66+/m0/s1
Standard InChI Key: HHCYAGSUNPBYJZ-IPVINMESSA-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: 1154.44 | Molecular Weight (Monoisotopic): 1153.6338 | 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):