ID: ALA313351
PubChem CID: 44322394
Max Phase: Preclinical
Molecular Formula: C42H55NO15
Molecular Weight: 813.89
Molecule Type: Small molecule
Associated Items:
Synonyms: SB-T-1302 | CHEMBL313351|SB-T-1302
Canonical SMILES: C/C=C/[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C3[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@@]31OC(C)=O
Standard InChI: InChI=1S/C42H55NO15/c1-11-15-25(43-37(51)58-38(5,6)7)30(47)36(50)55-26-19-42(52)34(56-35(49)24-16-13-12-14-17-24)32-40(10,27(46)18-28-41(32,20-53-28)57-23(4)45)33(48)31(54-22(3)44)29(21(26)2)39(42,8)9/h11-17,25-28,30-32,34,46-47,52H,18-20H2,1-10H3,(H,43,51)/b15-11+/t25-,26-,27-,28+,30+,31+,32?,34-,40+,41-,42+/m0/s1
Standard InChI Key: HBRLRDOKYRAGEY-FEKBWSNWSA-N
Molfile:
RDKit 2D
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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: 813.89 | Molecular Weight (Monoisotopic): 813.3572 | AlogP: 3.03 | #Rotatable Bonds: 9 |
| 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: 11.95 | CX Basic pKa: ┄ | CX LogP: 2.75 | CX LogD: 2.75 |
| Aromatic Rings: 1 | Heavy Atoms: 58 | QED Weighted: 0.16 | Np Likeness Score: 2.09 |
| 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):