| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA145521
Max Phase: Preclinical
Molecular Formula: C35H66N8O2
Molecular Weight: 630.97
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)CCCCN1CCCN(Cc2ccc(CN3CCCNCCNCCCNCC3)cc2)CCNCCCNCC1
Standard InChI: InChI=1S/C35H66N8O2/c1-2-45-35(44)9-3-4-24-41-26-8-27-43(30-23-40-17-6-16-38-21-28-41)32-34-12-10-33(11-13-34)31-42-25-7-18-37-20-19-36-14-5-15-39-22-29-42/h10-13,36-40H,2-9,14-32H2,1H3
Standard InChI Key: VAEKKEOKBZJDMJ-UHFFFAOYSA-N
Associated Targets(Human)
CEM-SS (2428 Activities)
MT4 (17854 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PBMC (10003 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GHOST CXCR4 (11 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GHOST CCR5 (8 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 630.97 | Molecular Weight (Monoisotopic): 630.5309 | AlogP: 1.86 | #Rotatable Bonds: 10 |
| Polar Surface Area: 96.17 | Molecular Species: BASE | HBA: 10 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.26 | CX LogP: 0.90 | CX LogD: -7.42 |
| Aromatic Rings: 1 | Heavy Atoms: 45 | QED Weighted: 0.19 | Np Likeness Score: -0.48 |
References
| 1. Daoudi JM, Greiner J, Aubertin AM, Vierling P.. (2004) New bicyclam-GalCer analogue conjugates: synthesis and in vitro anti-HIV activity., 14 (2): [PMID:14698189] [10.1016/j.bmcl.2003.10.036] |
Source
Source(1):