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ID: ALA1271107
Max Phase: Preclinical
Molecular Formula: C30H41N5O2
Molecular Weight: 503.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=O)N1CCC(C(CCN2C[C@@H]3CN(C(=O)c4c(C)ncnc4C)C[C@@H]3C2)c2ccccc2)CC1
Standard InChI: InChI=1S/C30H41N5O2/c1-4-28(36)34-14-10-24(11-15-34)27(23-8-6-5-7-9-23)12-13-33-16-25-18-35(19-26(25)17-33)30(37)29-21(2)31-20-32-22(29)3/h5-9,20,24-27H,4,10-19H2,1-3H3/t25-,26+,27?
Standard InChI Key: MLRSFEBXUGRGTR-ZVBBVAIHSA-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: 503.69 | Molecular Weight (Monoisotopic): 503.3260 | AlogP: 3.92 | #Rotatable Bonds: 7 |
| Polar Surface Area: 69.64 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.86 | CX LogP: 1.83 | CX LogD: -0.59 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.57 | Np Likeness Score: -0.86 |
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):