ID: ALA405495
Chembl Id: CHEMBL405495
PubChem CID: 44345763
Max Phase: Preclinical
Molecular Formula: C63H76N4O21S2
Molecular Weight: 1289.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)C(C)(C)CCSSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
Standard InChI: InChI=1S/C63H76N4O21S2/c1-33-41(29-63(82)52(87-56(79)38-22-16-11-17-23-38)50-61(8,42(70)28-43-62(50,32-83-43)88-35(3)69)51(74)48(84-34(2)68)46(33)60(63,6)7)85-57(80)49(47(36-18-12-9-13-19-36)67-53(75)37-20-14-10-15-21-37)86-58(81)59(4,5)26-27-89-90-31-40(54(76)65-30-45(72)73)66-44(71)25-24-39(64)55(77)78/h9-23,39-43,47-50,52,70,82H,24-32,64H2,1-8H3,(H,65,76)(H,66,71)(H,67,75)(H,72,73)(H,77,78)/t39?,40?,41-,42-,43+,47-,48+,49+,50-,52-,61+,62-,63+/m0/s1
Standard InChI Key: LXCUEOWIENYOAO-VCCXNYSYSA-N
| 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: 1289.44 | Molecular Weight (Monoisotopic): 1288.4443 | 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. Vrudhula VM, MacMaster JF, Li Z, Kerr DE, Senter PD.. (2002) Reductively activated disulfide prodrugs of paclitaxel., 12 (24): [PMID:12443783] [10.1016/s0960-894x(02)00784-9] |
| 2. Ganesh T.. (2007) Improved biochemical strategies for targeted delivery of taxoids., 15 (11): [PMID:17419065] [10.1016/j.bmc.2007.03.041] |
Source(1):
