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ID: ALA1271207
Max Phase: Preclinical
Molecular Formula: C31H43N5O2
Molecular Weight: 517.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3ccccc3)C3CCN(C(=O)C(C)C)CC3)C[C@H]2C1
Standard InChI: InChI=1S/C31H43N5O2/c1-21(2)30(37)35-14-10-25(11-15-35)28(24-8-6-5-7-9-24)12-13-34-16-26-18-36(19-27(26)17-34)31(38)29-22(3)32-20-33-23(29)4/h5-9,20-21,25-28H,10-19H2,1-4H3/t26-,27+,28?
Standard InChI Key: YPOQZYAEUURBAA-FITHBNAOSA-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: 517.72 | Molecular Weight (Monoisotopic): 517.3417 | AlogP: 4.17 | #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: 2.37 | CX LogD: -0.05 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.55 | Np Likeness Score: -0.87 |
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):