ID: ALA204644
PubChem CID: 11614862
Max Phase: Preclinical
Molecular Formula: C44H60N2O15
Molecular Weight: 856.96
Molecule Type: Small molecule
Associated Items:
Synonyms: SB-T-1216 | CHEMBL204644|SB-T-1216
Canonical SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)N(C)C)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)C12)C3(C)C
Standard InChI: InChI=1S/C44H60N2O15/c1-22(2)18-26(45-38(53)61-40(5,6)7)31(49)37(52)57-27-20-44(55)35(59-36(51)25-16-14-13-15-17-25)33-42(10,28(48)19-29-43(33,21-56-29)60-24(4)47)34(50)32(58-39(54)46(11)12)30(23(27)3)41(44,8)9/h13-18,26-29,31-33,35,48-49,55H,19-21H2,1-12H3,(H,45,53)/t26-,27-,28-,29+,31+,32+,33?,35-,42+,43-,44+/m0/s1
Standard InChI Key: MXWOSKYQGCYTDP-OYEWMILSSA-N
Molfile:
RDKit 2D
62 66 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: 856.96 | Molecular Weight (Monoisotopic): 856.3994 | AlogP: 3.56 | #Rotatable Bonds: 9 |
| Polar Surface Area: 233.76 | Molecular Species: NEUTRAL | HBA: 15 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 17 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.54 | CX Basic pKa: ┄ | CX LogP: 3.11 | CX LogD: 3.11 |
| Aromatic Rings: 1 | Heavy Atoms: 61 | QED Weighted: 0.16 | Np Likeness Score: 1.89 |
| 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):