| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1271108
Max Phase: Preclinical
Molecular Formula: C29H39N3O5S
Molecular Weight: 541.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(=O)oc(C)c1C(=O)N1C[C@H]2CN(CCC(c3ccccc3)C3CCN(S(C)(=O)=O)CC3)C[C@H]2C1
Standard InChI: InChI=1S/C29H39N3O5S/c1-20-15-27(33)37-21(2)28(20)29(34)31-18-24-16-30(17-25(24)19-31)12-11-26(22-7-5-4-6-8-22)23-9-13-32(14-10-23)38(3,35)36/h4-8,15,23-26H,9-14,16-19H2,1-3H3/t24-,25+,26?
Standard InChI Key: NTXQSFSEZXNHJY-IQCGEYIDSA-N
Associated Targets(Human)
C-C motif chemokine 5 54 Activities
C-C chemokine receptor type 5 5640 Activities
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Associated Targets(non-human)
Human immunodeficiency virus 3636 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: Small molecule | 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: 541.71 | Molecular Weight (Monoisotopic): 541.2610 | AlogP: 3.11 | #Rotatable Bonds: 7 |
| Polar Surface Area: 91.14 | Molecular Species: BASE | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.94 | CX LogP: 1.28 | CX LogD: -1.22 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.54 | Np Likeness Score: -0.95 |
References
| 1. Wanner J, Chen L, Lemoine RC, Kondru R, Jekle A, Heilek G, deRosier A, Ji C, Berry PW, Rotstein DM.. (2010) Evaluation of amide replacements in CCR5 antagonists as a means to increase intrinsic permeability. Part 2: SAR optimization and pharmacokinetic profile of a homologous azacyle series., 20 (22): [PMID:20855212] [10.1016/j.bmcl.2010.08.118] |
Source
Source(1):