ID: ALA380432
PubChem CID: 44408026
Max Phase: Preclinical
Molecular Formula: C43H57NO16
Molecular Weight: 843.92
Molecule Type: Small molecule
Associated Items:
Synonyms: SB-T-1217 | CHEMBL380432|SB-T-1217
Canonical SMILES: COC(=O)O[C@H]1C(=O)[C@@]2(C)C([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
Standard InChI: InChI=1S/C43H57NO16/c1-21(2)17-25(44-37(51)60-39(5,6)7)30(47)36(50)56-26-19-43(53)34(58-35(49)24-15-13-12-14-16-24)32-41(10,27(46)18-28-42(32,20-55-28)59-23(4)45)33(48)31(57-38(52)54-11)29(22(26)3)40(43,8)9/h12-17,25-28,30-32,34,46-47,53H,18-20H2,1-11H3,(H,44,51)/t25-,26-,27-,28+,30+,31+,32?,34-,41+,42-,43+/m0/s1
Standard InChI Key: OOVGABJKVSWFST-DPRBRNJASA-N
Molfile:
RDKit 2D
61 65 0 0 1 0 0 0 0 0999 V2000
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M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 843.92 | Molecular Weight (Monoisotopic): 843.3677 | AlogP: 3.64 | #Rotatable Bonds: 9 |
| Polar Surface Area: 239.75 | Molecular Species: NEUTRAL | HBA: 16 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 17 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.01 | CX Basic pKa: ┄ | CX LogP: 3.61 | CX LogD: 3.61 |
| Aromatic Rings: 1 | Heavy Atoms: 60 | QED Weighted: 0.16 | Np Likeness Score: 2.05 |
| 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] |
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