| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220306
Max Phase: Preclinical
Molecular Formula: C24H25ClFN5O5
Molecular Weight: 517.95
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc2c(c1)c(C(N)=O)nn2CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C(C)C
Standard InChI: InChI=1S/C24H25ClFN5O5/c1-13(2)30(11-19(32)28-10-15-5-4-6-17(25)21(15)26)20(33)12-31-18-8-7-14(24(35)36-3)9-16(18)22(29-31)23(27)34/h4-9,13H,10-12H2,1-3H3,(H2,27,34)(H,28,32)
Standard InChI Key: TYFNWWPMQLFBDW-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: 517.95 | Molecular Weight (Monoisotopic): 517.1528 | AlogP: 2.27 | #Rotatable Bonds: 9 |
| Polar Surface Area: 136.62 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.30 | CX Basic pKa: | CX LogP: 1.92 | CX LogD: 1.92 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.42 | Np Likeness Score: -1.84 |
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):