| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266358
Max Phase: Preclinical
Molecular Formula: C26H25N3O6S
Molecular Weight: 507.57
Associated Items:
Representations
Canonical SMILES: COc1cc(C2C(C(=O)N3CCCCC3)=C(c3ccccc3O)Oc3[nH]c(=S)[nH]c(=O)c32)ccc1O
Standard InChI: InChI=1S/C26H25N3O6S/c1-34-18-13-14(9-10-17(18)31)19-20(25(33)29-11-5-2-6-12-29)22(15-7-3-4-8-16(15)30)35-24-21(19)23(32)27-26(36)28-24/h3-4,7-10,13,19,30-31H,2,5-6,11-12H2,1H3,(H2,27,28,32,36)
Standard InChI Key: UQARIDQNCYBLIC-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 |
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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: 507.57 | Molecular Weight (Monoisotopic): 507.1464 | AlogP: 3.80 | #Rotatable Bonds: 4 |
| Polar Surface Area: 127.88 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.73 | CX Basic pKa: 0.16 | CX LogP: 2.68 | CX LogD: 2.51 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.40 | Np Likeness Score: -0.33 |
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):