| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270068
Max Phase: Preclinical
Molecular Formula: C29H25N3O5S
Molecular Weight: 527.60
Associated Items:
Representations
Canonical SMILES: O=C(C1=C(c2ccccc2O)Oc2[nH]c(=S)[nH]c(=O)c2C1c1cc2ccccc2cc1O)N1CCCCC1
Standard InChI: InChI=1S/C29H25N3O5S/c33-20-11-5-4-10-18(20)25-23(28(36)32-12-6-1-7-13-32)22(24-26(35)30-29(38)31-27(24)37-25)19-14-16-8-2-3-9-17(16)15-21(19)34/h2-5,8-11,14-15,22,33-34H,1,6-7,12-13H2,(H2,30,31,35,38)
Standard InChI Key: URDDLTLCNGYPAC-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: 527.60 | Molecular Weight (Monoisotopic): 527.1515 | AlogP: 4.94 | #Rotatable Bonds: 3 |
| Polar Surface Area: 118.65 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.71 | CX Basic pKa: 0.16 | CX LogP: 3.83 | CX LogD: 3.65 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.28 | Np Likeness Score: -0.34 |
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):