| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3342681
Max Phase: Preclinical
Molecular Formula: C22H24N6O4
Molecular Weight: 436.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)c1noc(C(c2ccccc2)c2ccccc2)n1)C(=O)O
Standard InChI: InChI=1S/C22H24N6O4/c23-22(24)25-13-7-12-16(21(30)31)26-19(29)18-27-20(32-28-18)17(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16-17H,7,12-13H2,(H,26,29)(H,30,31)(H4,23,24,25)/t16-/m0/s1
Standard InChI Key: WGOLVFJPSBVXMS-INIZCTEOSA-N
Associated Targets(Human)
C3a anaphylatoxin chemotactic receptor 750 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 436.47 | Molecular Weight (Monoisotopic): 436.1859 | AlogP: 1.70 | #Rotatable Bonds: 10 |
| Polar Surface Area: 167.22 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.25 | CX Basic pKa: 11.96 | CX LogP: 0.95 | CX LogD: 0.95 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.18 | Np Likeness Score: -0.33 |
References
| 1. Reid RC, Yau MK, Singh R, Hamidon JK, Lim J, Stoermer MJ, Fairlie DP.. (2014) Potent heterocyclic ligands for human complement c3a receptor., 57 (20): [PMID:25259874] [10.1021/jm500956p] |
Source
Source(1):