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ID: ALA1270693
Max Phase: Preclinical
Molecular Formula: C29H38F3N5O
Molecular Weight: 529.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3cccc(F)c3)C3CCN(CC(F)F)CC3)C[C@H]2C1
Standard InChI: InChI=1S/C29H38F3N5O/c1-19-28(20(2)34-18-33-19)29(38)37-15-23-13-36(14-24(23)16-37)11-8-26(22-4-3-5-25(30)12-22)21-6-9-35(10-7-21)17-27(31)32/h3-5,12,18,21,23-24,26-27H,6-11,13-17H2,1-2H3/t23-,24+,26?
Standard InChI Key: LLEJRCRDMYBLEH-MAOIWGCQSA-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: 529.65 | Molecular Weight (Monoisotopic): 529.3028 | AlogP: 4.39 | #Rotatable Bonds: 8 |
| Polar Surface Area: 52.57 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.69 | CX LogP: 2.51 | CX LogD: 0.22 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.51 | Np Likeness Score: -1.23 |
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):