| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3342683
Max Phase: Preclinical
Molecular Formula: C29H29N5O4
Molecular Weight: 511.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)c1oc(C(c2ccccc2)c2ccccc2)nc1-c1ccccc1)C(=O)O
Standard InChI: InChI=1S/C29H29N5O4/c30-29(31)32-18-10-17-22(28(36)37)33-26(35)25-24(21-15-8-3-9-16-21)34-27(38-25)23(19-11-4-1-5-12-19)20-13-6-2-7-14-20/h1-9,11-16,22-23H,10,17-18H2,(H,33,35)(H,36,37)(H4,30,31,32)/t22-/m0/s1
Standard InChI Key: DAFWJIQCPWKKEK-QFIPXVFZSA-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: 511.58 | Molecular Weight (Monoisotopic): 511.2220 | AlogP: 3.97 | #Rotatable Bonds: 11 |
| Polar Surface Area: 154.33 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.14 | CX Basic pKa: 11.97 | CX LogP: 2.07 | CX LogD: 2.07 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.12 | Np Likeness Score: -0.18 |
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):