| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA133900
Max Phase: Preclinical
Molecular Formula: C20H21N3O5S
Molecular Weight: 415.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)Nc1nc2cc(C(=O)c3cc(CC(=O)OC(C)(C)C)cs3)ccc2[nH]1
Standard InChI: InChI=1S/C20H21N3O5S/c1-20(2,3)28-16(24)8-11-7-15(29-10-11)17(25)12-5-6-13-14(9-12)22-18(21-13)23-19(26)27-4/h5-7,9-10H,8H2,1-4H3,(H2,21,22,23,26)
Standard InChI Key: XZBCJXRKHAFCOB-UHFFFAOYSA-N
Associated Targets(non-human)
Tubulin alpha chain 497 Activities
B16 5829 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 415.47 | Molecular Weight (Monoisotopic): 415.1202 | AlogP: 3.92 | #Rotatable Bonds: 5 |
| Polar Surface Area: 110.38 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.11 | CX Basic pKa: 3.34 | CX LogP: 4.01 | CX LogD: 4.00 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.48 | Np Likeness Score: -1.04 |
References
| 1. Kruse LI, Ladd DL, Harrsch PB, McCabe FL, Mong SM, Faucette L, Johnson R.. (1989) Synthesis, tubulin binding, antineoplastic evaluation, and structure-activity relationship of oncodazole analogues., 32 (2): [PMID:2913301] [10.1021/jm00122a020] |
Source
Source(1):