| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220843
Max Phase: Preclinical
Molecular Formula: C27H30ClFN6O5
Molecular Weight: 573.02
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)Nc1ccc2c(c1)c(C(N)=O)nn2CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C1CC1
Standard InChI: InChI=1S/C27H30ClFN6O5/c1-27(2,3)40-26(39)32-16-7-10-20-18(11-16)24(25(30)38)33-35(20)14-22(37)34(17-8-9-17)13-21(36)31-12-15-5-4-6-19(28)23(15)29/h4-7,10-11,17H,8-9,12-14H2,1-3H3,(H2,30,38)(H,31,36)(H,32,39)
Standard InChI Key: VBJJJLBIQQMABQ-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: 573.02 | Molecular Weight (Monoisotopic): 572.1950 | AlogP: 3.58 | #Rotatable Bonds: 9 |
| Polar Surface Area: 148.65 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.78 | CX Basic pKa: | CX LogP: 2.52 | CX LogD: 2.52 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.36 | Np Likeness Score: -2.06 |
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):