| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5076671
Max Phase: Preclinical
Molecular Formula: C15H18N2O3
Molecular Weight: 274.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1C
Standard InChI: InChI=1S/C15H18N2O3/c1-4-20-14(18)12-10(3)16-15(19)17-13(12)11-8-6-5-7-9(11)2/h5-8,13H,4H2,1-3H3,(H2,16,17,19)
Standard InChI Key: YGIUDLHRMXTMBT-UHFFFAOYSA-N
Associated Targets(Human)
SUP-T1 191 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 |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 274.32 | Molecular Weight (Monoisotopic): 274.1317 | AlogP: 2.19 | #Rotatable Bonds: 3 |
| Polar Surface Area: 67.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.66 | CX Basic pKa: | CX LogP: 1.75 | CX LogD: 1.75 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.83 | Np Likeness Score: -1.08 |
References
| 1. Senapathi J, Bommakanti A, Kusuma V, Vangara S, Kondapi AK.. (2021) Design, Synthesis, and Antiviral activity of 1,2,3,4-Tetrahydropyrimidine derivatives acting as novel entry inhibitors to target at "Phe43 cavity" of HIV-1 gp120., 52 [PMID:34839157] [10.1016/j.bmc.2021.116526] |
Source
Source(1):