| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5276458
Max Phase: Preclinical
Molecular Formula: C24H16N4O3
Molecular Weight: 408.42
Associated Items:
Representations
Canonical SMILES: N=c1c2c(ncn1N)Oc1c(c(=O)oc3ccccc13)C2c1cccc2ccccc12
Standard InChI: InChI=1S/C24H16N4O3/c25-22-20-18(15-10-5-7-13-6-1-2-8-14(13)15)19-21(31-23(20)27-12-28(22)26)16-9-3-4-11-17(16)30-24(19)29/h1-12,18,25H,26H2
Standard InChI Key: IYLUWPAJXPNQNM-UHFFFAOYSA-N
Associated Targets(Human)
MT4 (17854 Activities)
Associated Targets(non-human)
Human immunodeficiency virus 1 (70413 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Human immunodeficiency virus 2 (5592 Activities)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 408.42 | Molecular Weight (Monoisotopic): 408.1222 | AlogP: 3.62 | #Rotatable Bonds: 1 |
| Polar Surface Area: 107.13 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.43 | CX LogP: 2.72 | CX LogD: 2.67 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.32 | Np Likeness Score: -0.38 |
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):