| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1809043
Max Phase: Preclinical
Molecular Formula: C32H37N5O3
Molecular Weight: 539.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C([C@@H]1C=C2c3cccc4c3c(cn4CCN3CCOCC3)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCCC1
Standard InChI: InChI=1S/C32H37N5O3/c38-31(35-11-4-5-12-35)24-19-27-26-9-6-10-28-30(26)23(21-36(28)14-13-34-15-17-40-18-16-34)20-29(27)37(22-24)32(39)33-25-7-2-1-3-8-25/h1-3,6-10,19,21,24,29H,4-5,11-18,20,22H2,(H,33,39)/t24-,29-/m1/s1
Standard InChI Key: IKHKEYNSXLJAKJ-FUFSCUOVSA-N
Associated Targets(Human)
C-X-C chemokine receptor type 3 2736 Activities
Associated Targets(non-human)
C-X-C chemokine receptor type 3 96 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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C-X-C chemokine receptor type 3 21 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: 539.68 | Molecular Weight (Monoisotopic): 539.2896 | AlogP: 4.07 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.36 | CX Basic pKa: 7.19 | CX LogP: 3.13 | CX LogD: 2.92 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.53 | Np Likeness Score: -0.82 |
References
| 1. Thoma G, Baenteli R, Lewis I, Jones D, Kovarik J, Streiff MB, Zerwes HG.. (2011) Special ergolines efficiently inhibit the chemokine receptor CXCR3 in blood., 21 (16): [PMID:21764306] [10.1016/j.bmcl.2011.06.070] |
Source
Source(1):