| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4471847
Max Phase: Preclinical
Molecular Formula: C16H23BrN4O2
Molecular Weight: 383.29
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1(C)CC(NC(=O)C(=O)Nc2ccc(Br)cn2)CC(C)(C)N1
Standard InChI: InChI=1S/C16H23BrN4O2/c1-15(2)7-11(8-16(3,4)21-15)19-13(22)14(23)20-12-6-5-10(17)9-18-12/h5-6,9,11,21H,7-8H2,1-4H3,(H,19,22)(H,18,20,23)
Standard InChI Key: UIPOHQLXLDULLA-UHFFFAOYSA-N
Associated Targets(non-human)
Envelope glycoprotein gp160 755 Activities
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: 383.29 | Molecular Weight (Monoisotopic): 382.1004 | AlogP: 2.21 | #Rotatable Bonds: 2 |
| Polar Surface Area: 83.12 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.95 | CX Basic pKa: 10.24 | CX LogP: 1.30 | CX LogD: -1.02 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.68 | Np Likeness Score: -1.53 |
References
| 1. Kobayakawa T, Konno K, Ohashi N, Takahashi K, Masuda A, Yoshimura K, Harada S, Tamamura H.. (2019) Soluble-type small-molecule CD4 mimics as HIV entry inhibitors., 29 (5): [PMID:30665681] [10.1016/j.bmcl.2019.01.011] |
Source
Source(1):