| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5219487
Max Phase: Preclinical
Molecular Formula: C29H36ClFN8O4
Molecular Weight: 615.11
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCNC(=O)Nc1ccc2c(c1)c(C(N)=O)nn2CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C1CC1
Standard InChI: InChI=1S/C29H36ClFN8O4/c1-3-37(4-2)13-12-33-29(43)35-19-8-11-23-21(14-19)27(28(32)42)36-39(23)17-25(41)38(20-9-10-20)16-24(40)34-15-18-6-5-7-22(30)26(18)31/h5-8,11,14,20H,3-4,9-10,12-13,15-17H2,1-2H3,(H2,32,42)(H,34,40)(H2,33,35,43)
Standard InChI Key: XUPNFHQFTQMSEP-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: 615.11 | Molecular Weight (Monoisotopic): 614.2532 | AlogP: 2.70 | #Rotatable Bonds: 14 |
| Polar Surface Area: 154.69 | Molecular Species: BASE | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.03 | CX Basic pKa: 9.04 | CX LogP: 1.47 | CX LogD: -0.18 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.22 | Np Likeness Score: -2.28 |
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):