| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1270798
Max Phase: Preclinical
Molecular Formula: C29H37F4N5O
Molecular Weight: 547.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3cc(F)cc(F)c3)C3CCN(CC(F)F)CC3)C[C@H]2C1
Standard InChI: InChI=1S/C29H37F4N5O/c1-18-28(19(2)35-17-34-18)29(39)38-14-22-12-37(13-23(22)15-38)8-5-26(21-9-24(30)11-25(31)10-21)20-3-6-36(7-4-20)16-27(32)33/h9-11,17,20,22-23,26-27H,3-8,12-16H2,1-2H3/t22-,23+,26?
Standard InChI Key: HIEMJINKLJLCCH-XZQOPNAISA-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: 547.64 | Molecular Weight (Monoisotopic): 547.2934 | AlogP: 4.53 | #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: 9.53 | CX LogP: 2.65 | CX LogD: 0.52 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.46 | Np Likeness Score: -1.14 |
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):