| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220812
Max Phase: Preclinical
Molecular Formula: C23H23ClFN5O4
Molecular Weight: 487.92
Associated Items:
Representations
Canonical SMILES: NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2cc(CO)ccc12
Standard InChI: InChI=1S/C23H23ClFN5O4/c24-17-3-1-2-14(21(17)25)9-27-19(32)10-29(15-5-6-15)20(33)11-30-18-8-13(12-31)4-7-16(18)22(28-30)23(26)34/h1-4,7-8,15,31H,5-6,9-12H2,(H2,26,34)(H,27,32)
Standard InChI Key: UYOQIJAROUNQLT-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: 487.92 | Molecular Weight (Monoisotopic): 487.1423 | AlogP: 1.73 | #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: 13.39 | CX Basic pKa: | CX LogP: 0.84 | CX LogD: 0.84 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.42 | Np Likeness Score: -1.74 |
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):