| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220564
Max Phase: Preclinical
Molecular Formula: C26H29ClFN5O3
Molecular Weight: 514.00
Associated Items:
Representations
Canonical SMILES: NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CCCCCC2)c2ccccc12
Standard InChI: InChI=1S/C26H29ClFN5O3/c27-20-12-7-8-17(24(20)28)14-30-22(34)15-32(18-9-3-1-2-4-10-18)23(35)16-33-21-13-6-5-11-19(21)25(31-33)26(29)36/h5-8,11-13,18H,1-4,9-10,14-16H2,(H2,29,36)(H,30,34)
Standard InChI Key: IBXBYJPJEMMPRZ-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: 514.00 | Molecular Weight (Monoisotopic): 513.1943 | AlogP: 3.80 | #Rotatable Bonds: 8 |
| Polar Surface Area: 110.32 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.63 | CX Basic pKa: | CX LogP: 3.38 | CX LogD: 3.38 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.45 | Np Likeness Score: -1.87 |
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):