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ID: ALA1270901
Max Phase: Preclinical
Molecular Formula: C28H39N5O3S
Molecular Weight: 525.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3ccccc3)C3CCN(S(C)(=O)=O)CC3)C[C@H]2C1
Standard InChI: InChI=1S/C28H39N5O3S/c1-20-27(21(2)30-19-29-20)28(34)32-17-24-15-31(16-25(24)18-32)12-11-26(22-7-5-4-6-8-22)23-9-13-33(14-10-23)37(3,35)36/h4-8,19,23-26H,9-18H2,1-3H3/t24-,25+,26?
Standard InChI Key: MKIVNRWVNSAMHK-IQCGEYIDSA-N
Associated Targets(Human)
C-C motif chemokine 5 54 Activities
Liver microsomes 16955 Activities
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Caco-2 12174 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: 525.72 | Molecular Weight (Monoisotopic): 525.2774 | AlogP: 2.94 | #Rotatable Bonds: 7 |
| 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: 9.86 | CX LogP: 0.62 | CX LogD: -1.80 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.55 | Np Likeness Score: -1.07 |
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] |
| 2. 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] |
| 3. 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):