| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5279919
Max Phase: Preclinical
Molecular Formula: C26H25N3O5S
Molecular Weight: 491.57
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2C(C(=O)N3CCCCC3)=C(c3ccccc3O)Oc3[nH]c(=S)[nH]c(=O)c32)cc1
Standard InChI: InChI=1S/C26H25N3O5S/c1-33-16-11-9-15(10-12-16)19-20(25(32)29-13-5-2-6-14-29)22(17-7-3-4-8-18(17)30)34-24-21(19)23(31)27-26(35)28-24/h3-4,7-12,19,30H,2,5-6,13-14H2,1H3,(H2,27,28,31,35)
Standard InChI Key: IGLWUISNDBICFK-UHFFFAOYSA-N
Associated Targets(non-human)
Alpha-glucosidase 187 Activities
Serum albumin 1163 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 491.57 | Molecular Weight (Monoisotopic): 491.1515 | AlogP: 4.09 | #Rotatable Bonds: 4 |
| Polar Surface Area: 107.65 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.74 | CX Basic pKa: 0.16 | CX LogP: 2.99 | CX LogD: 2.82 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.47 | Np Likeness Score: -0.53 |
References
| 1. Elattar KM, El-Khateeb AY, Hamed SE.. (2022) Insights into the recent progress in the medicinal chemistry of pyranopyrimidine analogs., 13 (5.0): [PMID:35694689] [10.1039/d2md00076h] |
Source
Source(1):