| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4750160
Max Phase: Preclinical
Molecular Formula: C27H32BrN3O5S2
Molecular Weight: 541.70
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Br.C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(O)cc(n2)CCN(S(=O)(=O)c2ccc(C)cc2)C1
Standard InChI: InChI=1S/C27H31N3O5S2.BrH/c1-20-4-8-26(9-5-20)36(32,33)29-14-12-23-16-25(31)17-24(28-23)13-15-30(19-22(3)18-29)37(34,35)27-10-6-21(2)7-11-27;/h4-11,16-17H,3,12-15,18-19H2,1-2H3,(H,28,31);1H
Standard InChI Key: UQICNELNBMWXSV-UHFFFAOYSA-N
Associated Targets(Human)
CD4 Tclin T-cell surface antigen CD4 (114 Activities)
MT4 (17854 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Human immunodeficiency virus 1 (70413 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: 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 |
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Properties
| Molecular Weight: 541.70 | Molecular Weight (Monoisotopic): 541.1705 | AlogP: 3.44 | #Rotatable Bonds: 4 |
| Polar Surface Area: 107.88 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.92 | CX Basic pKa: 2.40 | CX LogP: 3.88 | CX LogD: 3.88 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.51 | Np Likeness Score: -0.39 |
References
| 1. Lumangtad LA,Claeys E,Hamal S,Intasiri A,Basrai C,Yen-Pon E,Beenfeldt D,Vermeire K,Bell TW. (2020) Syntheses and anti-HIV and human cluster of differentiation 4 (CD4) down-modulating potencies of pyridine-fused cyclotriazadisulfonamide (CADA) compounds., 28 (24): [PMID:33181479] [10.1016/j.bmc.2020.115816] |
Source
Source(1):