| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5082634
Max Phase: Preclinical
Molecular Formula: C14H15BrN2O3S
Molecular Weight: 371.26
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1=C(C)NC(=S)NC1c1cc(Br)ccc1O
Standard InChI: InChI=1S/C14H15BrN2O3S/c1-3-20-13(19)11-7(2)16-14(21)17-12(11)9-6-8(15)4-5-10(9)18/h4-6,12,18H,3H2,1-2H3,(H2,16,17,21)
Standard InChI Key: WOMLQRHGMNECKX-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 |
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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: 371.26 | Molecular Weight (Monoisotopic): 369.9987 | AlogP: 2.51 | #Rotatable Bonds: 3 |
| Polar Surface Area: 70.59 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.70 | CX Basic pKa: | CX LogP: 2.60 | CX LogD: 2.57 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.56 | Np Likeness Score: -0.97 |
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):