| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268482
Max Phase: Preclinical
Molecular Formula: C28H33N5O4
Molecular Weight: 503.60
Associated Items:
Representations
Canonical SMILES: O=C(O)CC1CCC(=O)N(CC(=O)NC[C@H]2CC[C@H](Nc3nc4ccccc4[nH]3)CC2)c2ccccc21
Standard InChI: InChI=1S/C28H33N5O4/c34-25(17-33-24-8-4-1-5-21(24)19(15-27(36)37)11-14-26(33)35)29-16-18-9-12-20(13-10-18)30-28-31-22-6-2-3-7-23(22)32-28/h1-8,18-20H,9-17H2,(H,29,34)(H,36,37)(H2,30,31,32)/t18-,19?,20-
Standard InChI Key: UJAJKKVATBUTAU-UQTQIZBZSA-N
Associated Targets(Human)
Integrin alpha-V/beta-3 2708 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: 503.60 | Molecular Weight (Monoisotopic): 503.2533 | AlogP: 4.04 | #Rotatable Bonds: 8 |
| Polar Surface Area: 127.42 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.08 | CX Basic pKa: 6.95 | CX LogP: 1.12 | CX LogD: 0.60 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.37 | Np Likeness Score: -0.96 |
References
| 1. Akunuri R, Vadakattu M, Bujji S, Veerareddy V, Madhavi YV, Nanduri S.. (2021) Fused-azepinones: Emerging scaffolds of medicinal importance., 220 [PMID:33901899] [10.1016/j.ejmech.2021.113445] |
Source
Source(1):