ID: ALA2367923
Chembl Id: CHEMBL2367923
PubChem CID: 11818747
Max Phase: Preclinical
Molecular Formula: C62H74N2O18S2
Molecular Weight: 1199.40
Molecule Type: Unknown
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)CCSSC[C@H](C)C(=O)N4CCC[C@@H]4C(=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/C62H74N2O18S2/c1-34(53(70)64-28-19-26-41(64)54(71)72)32-84-83-29-27-58(5,6)57(75)80-48(46(38-20-13-10-14-21-38)63-52(69)39-22-15-11-16-23-39)56(74)79-42-31-62(76)51(81-55(73)40-24-17-12-18-25-40)49-60(9,43(67)30-44-61(49,33-77-44)82-37(4)66)50(68)47(78-36(3)65)45(35(42)2)59(62,7)8/h10-18,20-25,34,41-44,46-49,51,67,76H,19,26-33H2,1-9H3,(H,63,69)(H,71,72)/t34-,41+,42-,43-,44+,46-,47+,48+,49-,51-,60+,61-,62+/m0/s1
Standard InChI Key: CSRDYMVMTYVWGP-CSENJDOOSA-N
| 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: Unknown | 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 1199.40 | Molecular Weight (Monoisotopic): 1198.4378 | 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] |
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