| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4281288
Max Phase: Preclinical
Molecular Formula: C22H27N3O5
Molecular Weight: 413.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCc1ccc(-c2cc3cn([C@@H]4O[C@H](CO)[C@@H](O)[C@@H]4O)c(=O)nc3[nH]2)cc1
Standard InChI: InChI=1S/C22H27N3O5/c1-2-3-4-5-13-6-8-14(9-7-13)16-10-15-11-25(22(29)24-20(15)23-16)21-19(28)18(27)17(12-26)30-21/h6-11,17-19,21,26-28H,2-5,12H2,1H3,(H,23,24,29)/t17-,18-,19+,21-/m1/s1
Standard InChI Key: VCBWUNKQJIXRDS-WERVVEIQSA-N
Associated Targets(Human)
Jurkat E6.1 134 Activities
HL-60 67320 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 413.47 | Molecular Weight (Monoisotopic): 413.1951 | AlogP: 1.74 | #Rotatable Bonds: 7 |
| Polar Surface Area: 120.60 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.33 | CX Basic pKa: | CX LogP: 1.15 | CX LogD: 1.15 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.44 | Np Likeness Score: 0.69 |
References
| 1. Pathania S, Rawal RK.. (2018) Pyrrolopyrimidines: An update on recent advancements in their medicinal attributes., 157 [PMID:30114661] [10.1016/j.ejmech.2018.08.023] |
Source
Source(1):