ID: ALA2206421
Max Phase: Preclinical
Molecular Formula: C21H31NO7
Molecular Weight: 293.41
Molecule Type: Small molecule
Associated Items:
Synonyms (1): (Dimethylamino)Parthenolide Fumaric Acid Salt
Synonyms from Alternative Forms(1):
Canonical SMILES: C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN(C)C)[C@@H]2CC1.O=C(O)/C=C/C(=O)O
Standard InChI: InChI=1S/C17H27NO3.C4H4O4/c1-11-6-5-9-17(2)15(21-17)14-12(8-7-11)13(10-18(3)4)16(19)20-14;5-3(6)1-2-4(7)8/h6,12-15H,5,7-10H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b11-6+;2-1+/t12-,13-,14-,15+,17+;/m0./s1
Standard InChI Key: MRLIRFYFSXOGIO-GMRGYKKQSA-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: 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: 293.41 | Molecular Weight (Monoisotopic): 293.1991 | AlogP: 2.38 | #Rotatable Bonds: 2 |
| Polar Surface Area: 42.07 | Molecular Species: BASE | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.26 | CX LogP: 2.36 | CX LogD: 0.50 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.45 | Np Likeness Score: 2.74 |
| 1. Zhang Q, Lu Y, Ding Y, Zhai J, Ji Q, Ma W, Yang M, Fan H, Long J, Tong Z, Shi Y, Jia Y, Han B, Zhang W, Qiu C, Ma X, Li Q, Shi Q, Zhang H, Li D, Zhang J, Lin J, Li LY, Gao Y, Chen Y.. (2012) Guaianolide sesquiterpene lactones, a source to discover agents that selectively inhibit acute myelogenous leukemia stem and progenitor cells., 55 (20): [PMID:22985027] [10.1021/jm301064b] |
| 2. Ramachandran PV, Nicponski DR, Nair HN, Helppi MA, Gagare PD, Schmidt CM, Yip-Schneider MT.. (2013) Synthetic α-(aminomethyl)-γ-butyrolactones and their anti-pancreatic cancer activities., 23 (24): [PMID:24176399] [10.1016/j.bmcl.2013.09.065] |
| 3. Janganati V, Penthala NR, Cragle CE, MacNicol AM, Crooks PA.. (2014) Heterocyclic aminoparthenolide derivatives modulate G(2)-M cell cycle progression during Xenopus oocyte maturation., 24 (8): [PMID:24656611] [10.1016/j.bmcl.2014.02.067] |
Source(1):
