| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4791666
Max Phase: Preclinical
Molecular Formula: C31H42ClN5O4S2
Molecular Weight: 611.83
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C1CN(S(=O)(=O)c2ccc(N(C)C)cc2)CCc2cc(CC)cc(n2)CCN(S(=O)(=O)c2ccc(N(C)C)cc2)C1.Cl
Standard InChI: InChI=1S/C31H41N5O4S2.ClH/c1-7-25-20-26-16-18-35(41(37,38)30-12-8-28(9-13-30)33(3)4)22-24(2)23-36(19-17-27(21-25)32-26)42(39,40)31-14-10-29(11-15-31)34(5)6;/h8-15,20-21H,2,7,16-19,22-23H2,1,3-6H3;1H
Standard InChI Key: YUPQXQUHXHJLMZ-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: 611.83 | Molecular Weight (Monoisotopic): 611.2600 | AlogP: 3.81 | #Rotatable Bonds: 7 |
| Polar Surface Area: 94.13 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.63 | CX LogP: 4.33 | CX LogD: 4.33 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.38 | Np Likeness Score: -0.61 |
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):