| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3754675
Max Phase: Preclinical
Molecular Formula: C18H26ClN3O4
Molecular Weight: 347.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CC(NC(=O)C(=O)Nc2ccc3c(c2)OCO3)CC(C)(C)N1.Cl
Standard InChI: InChI=1S/C18H25N3O4.ClH/c1-17(2)8-12(9-18(3,4)21-17)20-16(23)15(22)19-11-5-6-13-14(7-11)25-10-24-13;/h5-7,12,21H,8-10H2,1-4H3,(H,19,22)(H,20,23);1H
Standard InChI Key: DRMSDNAKUKBTCJ-UHFFFAOYSA-N
Associated Targets(non-human)
Rhesus monkey 3147 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 347.42 | Molecular Weight (Monoisotopic): 347.1845 | AlogP: 1.78 | #Rotatable Bonds: 2 |
| Polar Surface Area: 88.69 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.32 | CX Basic pKa: 10.33 | CX LogP: 0.98 | CX LogD: -1.55 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.71 | Np Likeness Score: -1.12 |
References
| 1. Mizuguchi T, Harada S, Miura T, Ohashi N, Narumi T, Mori H, Irahara Y, Yamada Y, Nomura W, Matsushita S, Yoshimura K, Tamamura H.. (2016) A minimally cytotoxic CD4 mimic as an HIV entry inhibitor., 26 (2): [PMID:26706175] [10.1016/j.bmcl.2015.11.103] |
Source
Source(1):