| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5219696
Max Phase: Preclinical
Molecular Formula: C23H21ClFN5O5
Molecular Weight: 501.90
Associated Items:
Representations
Canonical SMILES: NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2cc(C(=O)O)ccc12
Standard InChI: InChI=1S/C23H21ClFN5O5/c24-16-3-1-2-13(20(16)25)9-27-18(31)10-29(14-5-6-14)19(32)11-30-17-8-12(23(34)35)4-7-15(17)21(28-30)22(26)33/h1-4,7-8,14H,5-6,9-11H2,(H2,26,33)(H,27,31)(H,34,35)
Standard InChI Key: VDHJFSYZOAJNSW-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: 501.90 | Molecular Weight (Monoisotopic): 501.1215 | AlogP: 1.93 | #Rotatable Bonds: 9 |
| Polar Surface Area: 147.62 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.62 | CX Basic pKa: | CX LogP: 1.26 | CX LogD: -2.07 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.41 | Np Likeness Score: -1.82 |
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):