ID: ALA373801
PubChem CID: 44408120
Max Phase: Preclinical
Molecular Formula: C67H91NO16
Molecular Weight: 1166.46
Molecule Type: Small molecule
Associated Items:
Synonyms: DHA-SB-T-1104 | CHEMBL373801|DHA-SB-T-1104
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)C4CC4)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/C67H91NO16/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-33-36-52(71)80-54(48(39-43(2)3)68-62(76)84-63(6,7)8)61(75)79-49-41-67(77)58(82-60(74)46-34-31-30-32-35-46)56-65(11,50(70)40-51-66(56,42-78-51)83-45(5)69)57(72)55(81-59(73)47-37-38-47)53(44(49)4)64(67,9)10/h13-14,16-17,19-20,22-23,25-26,28-32,34-35,43,47-51,54-56,58,70,77H,12,15,18,21,24,27,33,36-42H2,1-11H3,(H,68,76)/b14-13-,17-16-,20-19-,23-22-,26-25-,29-28+/t48-,49-,50-,51+,54+,55+,56?,58-,65+,66-,67+/m0/s1
Standard InChI Key: AZKYXWVPLOOUBW-DJIHEUFPSA-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: 1166.46 | Molecular Weight (Monoisotopic): 1165.6338 | 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):