| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3233292
Max Phase: Preclinical
Molecular Formula: C18H26N4O3S
Molecular Weight: 378.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSc1nc(NC[C@@H]2C(=O)O[C@H]3[C@H]2CC/C(C)=C/CC[C@@]2(C)O[C@H]32)n[nH]1
Standard InChI: InChI=1S/C18H26N4O3S/c1-10-5-4-8-18(2)14(25-18)13-11(7-6-10)12(15(23)24-13)9-19-16-20-17(26-3)22-21-16/h5,11-14H,4,6-9H2,1-3H3,(H2,19,20,21,22)/b10-5+/t11-,12-,13-,14+,18+/m0/s1
Standard InChI Key: BYDIVHGWOITGQP-LRCVVHEPSA-N
Associated Targets(non-human)
Oocyte 84 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 378.50 | Molecular Weight (Monoisotopic): 378.1726 | AlogP: 2.77 | #Rotatable Bonds: 4 |
| Polar Surface Area: 92.43 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.53 | CX Basic pKa: 1.71 | CX LogP: 3.22 | CX LogD: 3.22 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.36 | Np Likeness Score: 1.51 |
References
| 1. 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
Source(1):