| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268341
Max Phase: Preclinical
Molecular Formula: C42H74O15
Molecular Weight: 819.04
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)C[C@H](C)C[C@H](C)[C@@H](O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)C(=O)OC[C@@H](O)[C@H](O)[C@H](O)CO
Standard InChI: InChI=1S/C42H74O15/c1-12-21(2)13-22(3)14-27(8)40(57-42-39(52)38(51)37(50)33(56-42)20-54-30(11)44)28(9)16-25(6)34(47)23(4)15-24(5)35(48)26(7)17-29(10)41(53)55-19-32(46)36(49)31(45)18-43/h15-17,21-23,26-28,31-40,42-43,45-52H,12-14,18-20H2,1-11H3/b24-15+,25-16+,29-17+/t21-,22-,23-,26-,27-,28-,31+,32+,33+,34-,35+,36+,37+,38+,39-,40+,42-/m0/s1
Standard InChI Key: NCIXLNTUPVOTSJ-XWHCVYANSA-N
Associated Targets(Human)
C-X-C chemokine receptor type 3 2736 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 819.04 | Molecular Weight (Monoisotopic): 818.5028 | AlogP: 1.93 | #Rotatable Bonds: 24 |
| Polar Surface Area: 253.13 | Molecular Species: NEUTRAL | HBA: 15 | HBD: 9 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.10 | CX Basic pKa: | CX LogP: 2.85 | CX LogD: 2.85 |
| Aromatic Rings: 0 | Heavy Atoms: 57 | QED Weighted: 0.04 | Np Likeness Score: 1.75 |
References
| 1. Andrews SP, Cox RJ.. (2016) Small Molecule CXCR3 Antagonists., 59 (7): [PMID:26535614] [10.1021/acs.jmedchem.5b01337] |
Source
Source(1):