| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4875133
Max Phase: Preclinical
Molecular Formula: C28H32ClF7N6O7
Molecular Weight: 504.99
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNCc1ccc2c(c1)[C@@H](CCCO)[C@H](CNC(=N)N)[C@H]2NC(=O)C(=O)Nc1ccc(Cl)c(F)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C24H30ClFN6O3.2C2HF3O2/c1-29-11-13-4-6-16-17(9-13)15(3-2-8-33)18(12-30-24(27)28)21(16)32-23(35)22(34)31-14-5-7-19(25)20(26)10-14;2*3-2(4,5)1(6)7/h4-7,9-10,15,18,21,29,33H,2-3,8,11-12H2,1H3,(H,31,34)(H,32,35)(H4,27,28,30);2*(H,6,7)/t15-,18+,21+;;/m1../s1
Standard InChI Key: VXNIRVHKPRUJQO-NHSWWBFWSA-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: 504.99 | Molecular Weight (Monoisotopic): 504.2052 | AlogP: 1.96 | #Rotatable Bonds: 9 |
| Polar Surface Area: 152.36 | Molecular Species: BASE | HBA: 5 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.91 | CX Basic pKa: 12.20 | CX LogP: 0.77 | CX LogD: -2.85 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.16 | Np Likeness Score: -0.31 |
References
| 1. Fritschi CJ, Liang S, Mohammadi M, Anang S, Moraca F, Chen J, Madani N, Sodroski JG, Abrams CF, Hendrickson WA, Smith AB.. (2021) Identification of gp120 Residue His105 as a Novel Target for HIV-1 Neutralization by Small-Molecule CD4-Mimics., 12 (11.0): [PMID:34795873] [10.1021/acsmedchemlett.1c00437] |
Source
Source(1):