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ID: ALA1270594
Max Phase: Preclinical
Molecular Formula: C29H39F2N5O
Molecular Weight: 511.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3ccccc3)C3CCN(CC(F)F)CC3)C[C@H]2C1
Standard InChI: InChI=1S/C29H39F2N5O/c1-20-28(21(2)33-19-32-20)29(37)36-16-24-14-35(15-25(24)17-36)13-10-26(22-6-4-3-5-7-22)23-8-11-34(12-9-23)18-27(30)31/h3-7,19,23-27H,8-18H2,1-2H3/t24-,25+,26?
Standard InChI Key: IDSHXLDGGWIGBW-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
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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: 511.66 | Molecular Weight (Monoisotopic): 511.3123 | AlogP: 4.25 | #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: 9.86 | CX LogP: 2.37 | CX LogD: -0.08 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.53 | Np Likeness Score: -1.02 |
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):