| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5219376
Max Phase: Preclinical
Molecular Formula: C21H21ClFN5O4
Molecular Weight: 461.88
Associated Items:
Representations
Canonical SMILES: NC(=O)c1nn(CC(=O)N(CCO)CC(=O)NCc2cccc(Cl)c2F)c2ccccc12
Standard InChI: InChI=1S/C21H21ClFN5O4/c22-15-6-3-4-13(19(15)23)10-25-17(30)11-27(8-9-29)18(31)12-28-16-7-2-1-5-14(16)20(26-28)21(24)32/h1-7,29H,8-12H2,(H2,24,32)(H,25,30)
Standard InChI Key: SXUVGZOFHFQLJM-UHFFFAOYSA-N
Associated Targets(Human)
Complement factor D 1353 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: 461.88 | Molecular Weight (Monoisotopic): 461.1266 | AlogP: 1.06 | #Rotatable Bonds: 9 |
| Polar Surface Area: 130.55 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.44 | CX Basic pKa: | CX LogP: 0.45 | CX LogD: 0.45 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.44 | Np Likeness Score: -2.04 |
References
| 1. Zhang W, Wu M, Vadlakonda S, Juarez L, Cheng X, Muppa S, Chintareddy V, Vogeti L, Kellogg-Yelder D, Williams J, Polach K, Chen X, Raman K, Babu YS, Kotian P.. (2022) Scaffold hopping via ring opening enables identification of acyclic compounds as new complement Factor D inhibitors., 74 [PMID:36272185] [10.1016/j.bmc.2022.117034] |
Source
Source(1):