| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4750983
Max Phase: Preclinical
Molecular Formula: C31H40ClN3O4S2
Molecular Weight: 581.80
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(CCCC)cc(n2)CCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl
Standard InChI: InChI=1S/C31H39N3O4S2.ClH/c1-5-6-7-27-20-28-16-18-33(39(35,36)30-12-8-24(2)9-13-30)22-26(4)23-34(19-17-29(21-27)32-28)40(37,38)31-14-10-25(3)11-15-31;/h8-15,20-21H,4-7,16-19,22-23H2,1-3H3;1H
Standard InChI Key: ZGIALFWYYRKJAO-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: 581.80 | Molecular Weight (Monoisotopic): 581.2382 | AlogP: 5.08 | #Rotatable Bonds: 7 |
| Polar Surface Area: 87.65 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 4.59 | CX LogP: 6.03 | CX LogD: 6.03 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.36 | Np Likeness Score: -0.44 |
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):