| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220245
Max Phase: Preclinical
Molecular Formula: C21H21ClFN5O3
Molecular Weight: 445.88
Associated Items:
Representations
Canonical SMILES: CCN(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21
Standard InChI: InChI=1S/C21H21ClFN5O3/c1-2-27(11-17(29)25-10-13-6-5-8-15(22)19(13)23)18(30)12-28-16-9-4-3-7-14(16)20(26-28)21(24)31/h3-9H,2,10-12H2,1H3,(H2,24,31)(H,25,29)
Standard InChI Key: KOESKHPJDCBLAZ-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: 445.88 | Molecular Weight (Monoisotopic): 445.1317 | AlogP: 2.09 | #Rotatable Bonds: 8 |
| Polar Surface Area: 110.32 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.47 | CX Basic pKa: | CX LogP: 1.50 | CX LogD: 1.50 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.55 | Np Likeness Score: -2.16 |
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):