ID: ALA4860308
Chembl Id: CHEMBL4860308
PubChem CID: 164618117
Max Phase: Preclinical
Molecular Formula: C30H42ClF6N7O7
Molecular Weight: 534.11
Molecule Type: Unknown
Associated Items:
Canonical SMILES: N=C(N)NCCCCC(=O)NCCN1CCC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC12CCCCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C26H40ClN7O3.2C2HF3O2/c27-19-7-9-20(10-8-19)32-23(36)24(37)33-21-11-16-34(26(18-21)12-3-1-4-13-26)17-15-30-22(35)6-2-5-14-31-25(28)29;2*3-2(4,5)1(6)7/h7-10,21H,1-6,11-18H2,(H,30,35)(H,32,36)(H,33,37)(H4,28,29,31);2*(H,6,7)
Standard InChI Key: WAEJZXHOBNXVEB-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 534.11 | Molecular Weight (Monoisotopic): 533.2881 | AlogP: 2.33 | #Rotatable Bonds: 10 |
| Polar Surface Area: 152.44 | Molecular Species: BASE | HBA: 5 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.18 | CX Basic pKa: 12.24 | CX LogP: 1.00 | CX LogD: -2.30 |
| Aromatic Rings: 1 | Heavy Atoms: 37 | QED Weighted: 0.12 | Np Likeness Score: -0.86 |
| 1. Kobayakawa T, Tsuji K, Konno K, Himeno A, Masuda A, Yang T, Takahashi K, Ishida Y, Ohashi N, Kuwata T, Matsumoto K, Yoshimura K, Sakawaki H, Miura T, Harada S, Matsushita S, Tamamura H.. (2021) Hybrids of Small-Molecule CD4 Mimics with Polyethylene Glycol Units as HIV Entry Inhibitors., 64 (3.0): [PMID:33497209] [10.1021/acs.jmedchem.0c01153] |
| 2. Tsuji K, Kobayakawa T, Konno K, Masuda A, Takahashi K, Ohashi N, Yoshimura K, Kuwata T, Matsushita S, Harada S, Tamamura H.. (2022) Exploratory studies on soluble small molecule CD4 mimics as HIV entry inhibitors., 56 [PMID:35063895] [10.1016/j.bmc.2022.116616] |
Source(1):
