| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1809000
Max Phase: Preclinical
Molecular Formula: C27H28N4O2
Molecular Weight: 440.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCCCC1
Standard InChI: InChI=1S/C27H28N4O2/c32-26(30-12-5-2-6-13-30)19-14-22-21-10-7-11-23-25(21)18(16-28-23)15-24(22)31(17-19)27(33)29-20-8-3-1-4-9-20/h1,3-4,7-11,14,16,19,24,28H,2,5-6,12-13,15,17H2,(H,29,33)/t19-,24-/m1/s1
Standard InChI Key: JHJMGOJWLZEDEQ-NTKDMRAZSA-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: 440.55 | Molecular Weight (Monoisotopic): 440.2212 | AlogP: 4.65 | #Rotatable Bonds: 2 |
| Polar Surface Area: 68.44 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.36 | CX Basic pKa: | CX LogP: 3.55 | CX LogD: 3.55 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.61 | Np Likeness Score: -0.23 |
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):