| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3683742
Max Phase: Preclinical
Molecular Formula: C22H24F3N5O5
Molecular Weight: 495.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cccnc21
Standard InChI: InChI=1S/C22H24F3N5O5/c1-11(31)18-13-4-3-7-26-19(13)29(28-18)10-17(32)30-15-8-12(15)9-16(30)20(33)27-14(21(34)35-2)5-6-22(23,24)25/h3-4,7,12,14-16H,5-6,8-10H2,1-2H3,(H,27,33)/t12-,14?,15-,16+/m1/s1
Standard InChI Key: IUKNGWRRTGLLOL-OHRKKDJYSA-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: 495.46 | Molecular Weight (Monoisotopic): 495.1730 | AlogP: 1.62 | #Rotatable Bonds: 8 |
| Polar Surface Area: 123.49 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.48 | CX Basic pKa: | CX LogP: 0.45 | CX LogD: 0.45 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.44 | Np Likeness Score: -0.77 |
References
| 1. (2015) Complement pathway modulators and uses thereof, |
Source
Source(1):