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ID: ALA1806523
Max Phase: Preclinical
Molecular Formula: C26H26N4O2
Molecular Weight: 426.52
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)N1CCCC1
Standard InChI: InChI=1S/C26H26N4O2/c31-25(29-11-4-5-12-29)18-13-21-20-9-6-10-22-24(20)17(15-27-22)14-23(21)30(16-18)26(32)28-19-7-2-1-3-8-19/h1-3,6-10,13,15,18,23,27H,4-5,11-12,14,16H2,(H,28,32)/t18-,23-/m1/s1
Standard InChI Key: MSOSXJRGMKTMRH-WZONZLPQSA-N
Associated Targets(Human)
C-X-C chemokine receptor type 3 2736 Activities
Serum 1292 Activities
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Associated Targets(non-human)
C-X-C chemokine receptor type 3 96 Activities
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C-X-C chemokine receptor type 3 21 Activities
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Serum 604 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: 426.52 | Molecular Weight (Monoisotopic): 426.2056 | AlogP: 4.26 | #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: 3.11 | CX LogD: 3.11 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.64 | 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):