| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4748787
Max Phase: Preclinical
Molecular Formula: C33H36ClN3O4S2
Molecular Weight: 601.79
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(-c3ccccc3)cc(n2)CCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl
Standard InChI: InChI=1S/C33H35N3O4S2.ClH/c1-25-9-13-32(14-10-25)41(37,38)35-19-17-30-21-29(28-7-5-4-6-8-28)22-31(34-30)18-20-36(24-27(3)23-35)42(39,40)33-15-11-26(2)12-16-33;/h4-16,21-22H,3,17-20,23-24H2,1-2H3;1H
Standard InChI Key: JDQVGEOUKHGYPV-UHFFFAOYSA-N
Associated Targets(Human)
CD4 Tclin T-cell surface antigen CD4 (114 Activities)
MT4 (17854 Activities)
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HEK-293T (167025 Activities)
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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: 601.79 | Molecular Weight (Monoisotopic): 601.2069 | AlogP: 5.40 | #Rotatable Bonds: 5 |
| 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: 3.96 | CX LogP: 5.83 | CX LogD: 5.83 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.29 | Np Likeness Score: -0.53 |
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] |
| 2. Berger K, Pauwels E, Parkinson G, Landberg G, Le T, Demillo VG, Lumangtad LA, Jones DE, Islam MA, Olsen R, Kapri T, Intasiri A, Vermeire K, Rhost S, Bell TW.. (2021) Reduction of Progranulin-Induced Breast Cancer Stem Cell Propagation by Sortilin-Targeting Cyclotriazadisulfonamide (CADA) Compounds., 64 (17.0): [PMID:34428050] [10.1021/acs.jmedchem.1c00943] |
Source
Source(1):