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ID: ALA1270303
Max Phase: Preclinical
Molecular Formula: C28H36FN5O3S
Molecular Weight: 541.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3cccc(F)c3)C3CN(S(=O)(=O)C4CC4)C3)C[C@H]2C1
Standard InChI: InChI=1S/C28H36FN5O3S/c1-18-27(19(2)31-17-30-18)28(35)33-13-21-11-32(12-22(21)14-33)9-8-26(20-4-3-5-24(29)10-20)23-15-34(16-23)38(36,37)25-6-7-25/h3-5,10,17,21-23,25-26H,6-9,11-16H2,1-2H3/t21-,22+,26?
Standard InChI Key: QLVOILJNRVKKRP-KMXBQNHCSA-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: 541.69 | Molecular Weight (Monoisotopic): 541.2523 | AlogP: 2.83 | #Rotatable Bonds: 8 |
| Polar Surface Area: 86.71 | 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: 9.67 | CX LogP: 0.77 | CX LogD: -1.48 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.51 | Np Likeness Score: -1.16 |
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):