| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3895672
Max Phase: Preclinical
Molecular Formula: C22H21BrN6O4
Molecular Weight: 513.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cccc(Br)n3)C[C@@]3(CO)C[C@@H]23)c2ccccc12
Standard InChI: InChI=1S/C22H21BrN6O4/c23-16-6-3-7-17(25-16)26-21(33)14-8-22(11-30)9-15(22)29(14)18(31)10-28-13-5-2-1-4-12(13)19(27-28)20(24)32/h1-7,14-15,30H,8-11H2,(H2,24,32)(H,25,26,33)/t14-,15+,22-/m0/s1
Standard InChI Key: QAGFNIPACCDTOI-KIMHZCHSSA-N
Associated Targets(Human)
Complement factor D 1353 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: 513.35 | Molecular Weight (Monoisotopic): 512.0808 | AlogP: 1.28 | #Rotatable Bonds: 6 |
| Polar Surface Area: 143.44 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.70 | CX Basic pKa: 0.39 | CX LogP: 0.70 | CX LogD: 0.70 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.42 | Np Likeness Score: -1.12 |
References
| 1. (2015) Complement pathway modulators and uses thereof, |
Source
Source(1):