| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5219460
Max Phase: Preclinical
Molecular Formula: C20H19ClFN5O3
Molecular Weight: 431.86
Associated Items:
Representations
Canonical SMILES: CN(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21
Standard InChI: InChI=1S/C20H19ClFN5O3/c1-26(10-16(28)24-9-12-5-4-7-14(21)18(12)22)17(29)11-27-15-8-3-2-6-13(15)19(25-27)20(23)30/h2-8H,9-11H2,1H3,(H2,23,30)(H,24,28)
Standard InChI Key: HHBSJSHYEWYHKN-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: 431.86 | Molecular Weight (Monoisotopic): 431.1160 | AlogP: 1.70 | #Rotatable Bonds: 7 |
| 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: 13.42 | CX Basic pKa: | CX LogP: 1.14 | CX LogD: 1.14 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.59 | Np Likeness Score: -2.11 |
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):