ID: ALA315858
PubChem CID: 44322393
Max Phase: Preclinical
Molecular Formula: C43H59NO15
Molecular Weight: 829.94
Molecule Type: Small molecule
Associated Items:
Synonyms: SB-T-1102 | CHEMBL315858|SB-T-1102
Canonical SMILES: CC(=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](CC(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/C43H59NO15/c1-21(2)17-26(44-38(52)59-39(6,7)8)31(48)37(51)56-27-19-43(53)35(57-36(50)25-15-13-12-14-16-25)33-41(11,28(47)18-29-42(33,20-54-29)58-24(5)46)34(49)32(55-23(4)45)30(22(27)3)40(43,9)10/h12-16,21,26-29,31-33,35,47-48,53H,17-20H2,1-11H3,(H,44,52)/t26-,27-,28-,29+,31+,32+,33?,35-,41+,42-,43+/m0/s1
Standard InChI Key: FZKDZYMJFJHGJQ-BPTHCHJUSA-N
Molfile:
RDKit 2D
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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: 829.94 | Molecular Weight (Monoisotopic): 829.3885 | AlogP: 3.50 | #Rotatable Bonds: 10 |
| Polar Surface Area: 230.52 | Molecular Species: NEUTRAL | HBA: 15 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.01 | CX Basic pKa: ┄ | CX LogP: 3.24 | CX LogD: 3.24 |
| Aromatic Rings: 1 | Heavy Atoms: 59 | QED Weighted: 0.15 | Np Likeness Score: 2.03 |
| 1. Ojima I, Duclos O, Kuduk SD, Sun C, Slater JC, Lavelle F, Veith JM, Bernacki RJ. (1994) Synthesis and biological activity of 3-alkyl- and 3-alkenyl-3-dephenyldocetaxels, 4 (21): [10.1016/S0960-894X(01)80298-5] |
Source(1):