| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4746252
Max Phase: Preclinical
Molecular Formula: C34H38ClN3O5S2
Molecular Weight: 631.82
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(OCc3ccccc3)cc(n2)CCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl
Standard InChI: InChI=1S/C34H37N3O5S2.ClH/c1-26-9-13-33(14-10-26)43(38,39)36-19-17-30-21-32(42-25-29-7-5-4-6-8-29)22-31(35-30)18-20-37(24-28(3)23-36)44(40,41)34-15-11-27(2)12-16-34;/h4-16,21-22H,3,17-20,23-25H2,1-2H3;1H
Standard InChI Key: NCBDJOWVISBJPG-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 |
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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 |
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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: 631.82 | Molecular Weight (Monoisotopic): 631.2175 | AlogP: 5.31 | #Rotatable Bonds: 7 |
| Polar Surface Area: 96.88 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 5.32 | CX LogP: 5.75 | CX LogD: 5.75 |
| Aromatic Rings: 4 | Heavy Atoms: 44 | QED Weighted: 0.26 | Np Likeness Score: -0.57 |
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):